Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2,2-dimeth-oxy-8-oxo-1-oxaspiro-[4.5]deca-6,9-diene-3-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C(13)H(16)O(6), the cyclo-hexa-1,4-diene ring adopts a flat boat conformation (r.m.s. deviation from planarity = 0.060 Å) and the five-membered tetra-hydro-furan ring adopts an envelope conformation with the carboxyl group-substituted C atom as the flap. The dihedral angle at the spiro junction is 89.1 (1)°. In the crystal, mol-ecules are linked through weak C-H⋯O and van der Waals inter-actions.

SUBMITTER: Lou Y

PROVIDER: S-EPMC3344095 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-Tosyl-1-oxa-4-aza-spiro-[4.5]deca-6,9-dien-8-one.

Project description:In the mol-ecule of the title compound, C(15)H(15)NO(4)S, the two six-membered rings are almost parallel to each other [dihedral angle = 1.87?(9)°] and perpendicular to the mean plane through the five-membered ring [dihedral angles of 89.98?(10) and 89.04?(10)°]. The crystal structure is stabilized by inter-molecular C-H?O hydrogen-bonding inter-actions.

| S-EPMC2968445 | biostudies-literature

Hexamethyl 13,14-dioxapenta-cyclo-[8.2.1.1(4,7).0(2,9).0(3,8)]tetra-deca-5,11-diene-1,4,5,6,11,12-hexa-carboxyl-ate.

Project description:In the title compound, C(24)H(24)O(14), the stereochemistry at the cyclo-butane ring is cis-anti-cis and the -COOMe groups in the bicyclic rings are syn to each other. The mol-ecule lies on a twofold rotation axis. In the crystal, weak C-H?O hydrogen bonds connect mol-ecules into chains along [001], forming R(2) (2)(10) rings.

| S-EPMC3470332 | biostudies-literature

Tetra-tert-butyl 13,14-dioxapenta-cyclo-[8.2.1.1(4,7).0(2,9).0(3,8)]tetra-deca-5,11-diene-5,6,11,12-tetra-carboxyl-ate.

Project description:The stereochemistry of the title compound, C(32)H(44)O(10), at the cyclo-butane ring is cis-anti-cis. The mol-ecule lies across an inversion center. In the crystal, weak C-H?O hydrogen bonds connect mol-ecules into chains along [100], forming R(2) (2)(6) rings.

| S-EPMC3470331 | biostudies-literature

3-tert-Butyl-2-oxo-1-oxaspiro-[4.5]dec-3-en-4-yl 4-chloro-benzoate.

Project description:The title tetronic acid derivative, C(20)H(23)ClO(4), which is a spiro-diclofen analogue, has two crystallographically independent mol-ecules in the asymmetric unit (Z' = 2). The cyclo-hexane rings in the respective mol-ecules A and B adopt chair conformations [four C atoms are planar with mean deviations of 0.013?(2) and 0.001?(2)?Å, and the flap positions deviate by 0.653?(4) and -0.663?(3)?Å (mol-ecule A) and 0.642?(4) and -0.643?(5)?Å (mol-ecule B) from the plane]. The furan ring makes dihedral angles of 86.9?(1) (mol-ecule A) and 85.4?(1)° (mol-ecule B) with the respective benzene rings.

| S-EPMC3201220 | biostudies-literature

3-(2,4-Dichloro-phen-yl)-2-oxo-1-oxaspiro-[4.5]dec-3-en-4-yl acetate.

Project description:In the title compound, C(17)H(16)Cl(2)O(4), the cyclo-hexyl ring displays a chair conformation [the four C atoms are planar with a mean deviation of 0.001 (2) Å and the two C atoms at the flap positions deviate by 0.625 (2) and -0.680 (2) Å from the plane]. The furan ring is planar with a mean deviation of 0.004 (2) Å and forms a dihedral angle of 46.73 (2)° with the benzene ring.

| S-EPMC2980009 | biostudies-literature

Methyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(11)H(8)O(4), features an almost planar mol-ecule (r.m.s. deviation = 0.033?Å for all non-H atoms). In the crystal, the mol-ecules are linked via C-H?O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21).

| S-EPMC3470378 | biostudies-literature

Menthyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(20)H(24)O(4), was synthesized from the reaction of 2-oxo-2H-chromene-3-acyl chloride and menthol. The mean plane of the ester group and that of the four essentially planar (maximum deviation 0.0112?Å) C atoms of the chair-form cyclo-hexyl ring form dihedral angles of 43.8?(3) ° and 81.8?(1)°, respectively, with the mean plane of the coumarin ring system. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds connect the mol-ecules into a two-dimensional network.

| S-EPMC2970470 | biostudies-literature

Cinnamyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(19)H(14)O(4), was prepared by the reaction of 2-oxo-2H-chromene-3-acyl chloride with cinnamic alcohol. The whole mol-ecule is not planar, the dihedral angle between the planes of coumarin and benzene rings being 13.94?(4)°, but the plane of the coumarin ring and that of the ester group are almost coplanar, making a dihedral angle of 2.9?(1)°. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link two mol-ecules into dimers, and ?-? stacking inter-actions between inversion-related rings of the coumarin groups [centroid-centroid distance 3.8380?(15)?Å with a slippage of 1.535?Å], which connect the dimers into columns extending along [010].

| S-EPMC2972065 | biostudies-literature

Synthesis and Antitumor Activity of a Series of Novel 1-Oxa-4-azaspiro[4,5]deca-6,9-diene-3,8-dione Derivatives.

Project description:A series of novel 1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-diones were designed and synthesized by using 4-aminophenol and α-glycolic acid or lactic acid as starting materials in three or four steps. The key step is the metal-catalyzed oxidative cyclization of the amide to 1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-diones (10a and 10b), the reaction conditions of which are investigated and optimized. The anticancer activity of 17 1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione derivatives was evaluated. Preliminary results showed that 15 compounds have moderate to potent activity against human lung cancer A549, human breast cancer MDA-MB-231, and human cervical cancer HeLa cancer cell lines. Among them, compounds 11b and 11h were the most potent against A549 cell line with 0.18 and 0.19 µM of IC50, respectively; compounds 11d, 11h, and 11k showed the most potent cytotoxicity against MDA-MB-231 cell line with 0.08, 0.08, and 0.09 µM of IC50, respectively, while the activities of 11h, 11k, and 12c against HeLa cell line were the most potent with 0.15, 0.14, and 0.14 µM of IC50, respectively. Compound 11h is a promising candidate for further development, which emerged as the most effective compound overall against the three tested cancer cell lines.

| S-EPMC6429447 | biostudies-literature

Dimethyl 2,2'-di-nitro-biphenyl-4,4'-di-carboxyl-ate.

Project description:The title compound, C16H12N2O8, exhibits two near-planar aromatic ester groups with ar-yl-ester dihedral angles of 2.1?(2) and 4.2?(3)°. The dihedral angle between the aromatic rings is 58.0?(1)°. The two nitro groups are tilted slightly from the plane of the aromatic rings, making dihedral angles of 14.1?(1) and 8.2?(2)°. In the crystal, mol-ecules are connected by weak C-H?O inter-actions, forming a three-dimensional network.

| S-EPMC3998396 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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