Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4aS,5R,7R,8S,8aR)-8-(1,3-Dioxolan-2-yl)-7,8-dimethyl-5-(1-methyl-ethen-yl)perhydro-naphthalen-2-one.

ABSTRACT: In the chiral title compound, C(18)H(28)O(3), the two six-membered rings of the perhydronaphthalenone adopt a rigid chair-chair conformation and the five-membered dioxolanyl ring adopts an envelope conformation. The crystal structure is stabilized only by weak inter-actions.

SUBMITTER: Siegler MA

PROVIDER: S-EPMC2915378 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(4aS,5R,7R,8S,8aR)-8-(1,3-Dioxolan-2-yl)-7,8-dimethyl-5-(1-methyl-ethen-yl)perhydro-naphthalen-2-one.

Siegler Maxime A MA Kooijman Huub H Spek Anthony L AL

Acta crystallographica. Section E, Structure reports online 20071221 Pt 1

In the chiral title compound, C(18)H(28)O(3), the two six-membered rings of the perhydronaphthalenone adopt a rigid chair-chair conformation and the five-membered dioxolanyl ring adopts an envelope conformation. The crystal structure is stabilized only by weak inter-actions. ...[more]

PMID: 21200898

Similar Datasets

(7R,8S,8aS)-8-Hydr-oxy-7-phenyl-perhydro-indolizin-3-one.

Project description:In the title compound, C(14)H(17)NO(2), the six-membered ring of the indolizine system adopts a chair conformation. In the crystal, mol-ecules form chains parallel to the b axis via inter-molecular O-H?O hydrogen bonds. The absolute mol-ecular configuration was assigned from the synthesis.

| S-EPMC2969627 | biostudies-literature

(4R,5R,6S,7R,8S,9R,10S,13S)-7,8β-Epoxy-momilactone-A.

Project description:The title compound, C(20)H(26)O(4), was extracted from Leucas Urticifolia, a wild Lamiaceae herb distributed in the Punjab, Baluchistan, Sindh and the Rajputana desert of Pakistan. The plant is utilized for various medicinal applications by the local community. The title compound is based on the pimarane-diterpene skeleton. The mol-ecule exhibits an ep-oxy ring fused to momilactone-A, leading to a penta-cyclic mol-ecular structure. The absolute configuration was assigned by comparison with the crystal structure of momilactone, but needs further verification. The crystal structure is governed by four inter-molecular hydrogen-bond inter-actions of the C-H⋯O type.

| S-EPMC2961202 | biostudies-literature

(±)-(4aR,5R,8S,8aR)-8-(tert-Butyl-dimethyl-sil-yloxy)-2,5,8a-trimethyl-4a,5,8,8a-tetra-hydro-naphthalene-1,4-dione.

Project description:In the title compound, C19H30O3Si, both rings adopt a half-boat conformation. Overall, the mol-ecule approximates a U-shape as the cyclo-2-ene-1,4-dione and butyl-dimethyl-sil-yloxy substituents lie to the same side of the central cyclo-hexene ring; the methyl substituent lies to the other side of the mol-ecule. In the crystal, linear supra-molecular chains along the b axis are sustained by C-H?O inter-actions.

| S-EPMC3588414 | biostudies-other

(S)-3-Dimethyl-amino-2-{(4S,5R)-5-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2-hydroxy-propanoic acid.

Project description:The Kiliani reaction on 1-de-oxy-(N,N-dimethyl-amino)-d-fructose, itself readily available from reaction of dimethyl-amine and d-glucose, proceeded to give access to the title β-sugar amino acid, C(15)H(27)NO(7). X-ray crystallography determined the stereochemistry at the newly formed chiral center. There are two mol-ecules in the asymmetric unit; they are related by a pseudo-twofold rotation axis and have very similar geometries, differing only in the conformation of one of the acetonide rings. All the acetonide rings adopt envelope conformations; the flap atom is oxygen in three of the rings, but carbon in one of them. There are two strong hydrogen bonds between the two independent mol-ecules, and further weak hydrogen bonds link the mol-ecules to form infinite chains running parallel to the a axis.

| S-EPMC2915345 | biostudies-literature

(4aS,4bR,7R,10aS)-3,7-Dimethyl-10a-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca-hydro-phenanthrene-1,4-dione.

Project description:In the title compound, C(19)H(26)O(2), the A ring adopts a chair conformation, whereas the B and C rings both adopt distorted half-chair conformations with the quaternary C atom common to both rings lying 0.577 (3) and 0.648 (3) Å out of the approximate plane defined by the remaining five C atoms (r.m.s. deviations = 0.1386 and 0.1156 Å) for the B and C rings, respectively. Mol-ecules are assembled in the crystal through C-H⋯O inter-actions involving both carbonyl O atoms, which lead to supra-molecular chains aligned along the b axis.

| S-EPMC3238859 | biostudies-literature

(1S,5R,7R,30S)-14-De-oxy-isogarcinol.

Project description:The title compound, C(38)H(50)O(5) {systematic name: 10-(3-hy-droxy-benzo-yl)-2,2,7,7-tetra-methyl-3,6,8-tris-(3-methyl-but-2-en-yl)-3,4,4a,5,6,7-hexa-hydro-4a,8-methano-2H-cyclo-octa-[b]pyran-9,11(8H)-dione}, is a polyisoprenylated benzophenone, isolated for the first time from the fruits of Garcinia indica during our investigation of bioactive compounds from this plant and their large-scale extraction. The relative configuration of the title compound was chosen based on comparison of its spectroscopic and optical rotation data with that of the isomorphous and isostructural compound isogarcinol, whose absolute configuration is known. The crystal packing features O-H?O hydrogen bonds. A Cambridge Structural Database analysis revealed that the crystal structure reported here is isomorphous and isostructural with that of isogarcinol.

| S-EPMC3379428 | biostudies-literature

(2S,4aR,3S,8aR,9R,10R)-1,4-Diallyl-2,3-diphenyl-perhydro-quinoxaline.

Project description:In the title compound, C(26)H(32)N(2), the cyclo-hexane and piperazine rings each adopt a chair conformation. Both phenyl rings and the two propen-3-yl residues are in equatorial positions. There are no C-H⋯N hydrogen bonds nor π-π inter-actions between the aromatic rings. The absolute configuration was assigned with reference to the starting material.

| S-EPMC2961322 | biostudies-literature

(6S,7S,8R,8aS)-6-Ethyl-perhydro-indolizine-7,8-diol.

Project description:In the title compound, C(10)H(19)NO(2), the piperidine and pyrrolidine rings of the perhydro-indolizine ring system adopt chair and envelope conformations, respectively. In the crystal structure, inter-molecular O-H⋯N and O-H⋯O hydrogen bonds link the mol-ecules into a chain running along the a axis.

| S-EPMC3006912 | biostudies-literature

3-(6-Benz-yloxy-2,2-dimethyl-perhydro-furo[2,3-d][1,3]dioxolan-5-yl)-5-(4-chloro-phen-yl)-4-nitro-2-phenyl-2,3,4,5-tetra-hydro-isoxazole.

Project description:In the title compound, C(29)H(29)ClN(2)O(7), the isoxazole and dioxolane rings adopt envelope conformations, and the furan ring adopts a twisted conformation. The crystal structure is stabilized by inter-molecular C-H?? inter-actions between a benz-yloxy methyl-ene H atom and the 4-chloro-phenyl ring of an adjacent mol-ecule, and by weak non-classical inter-molecular C-H?O hydrogen bonds. In addition, the crystal structure exhibits a Cl?O halogen bond of 3.111?(3)?Å, with a nearly linear C-Cl?O angle of 160.7?(1)°.

| S-EPMC2970260 | biostudies-literature

(4R,4aS,4bS,7R,10aR)-4-Hy-droxy-4a,7-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca-hydro-phenanthren-1-one.

Project description:In the title compound, C(19)H(28)O(2), the A ring adopts a chair conformation, and each of the B and C rings adopts a distorted half-chair conformation with the methine C atom in the CH(2)C(H)C(=O) residue, common to both rings, lying 0.6397?(19) and 0.6328?(18)?Å out of the approximate plane defined by the remaining five C atoms (r.m.s. deviations = 0.0791 and 0.0901?Å for rings B and C, respectively). Helical supra-molecular chains along the a axis mediated by hy-droxy-carbonyl O-H?O hydrogen bonds feature in the crystal packing.

| S-EPMC3247520 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data