[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate

C17H22O3 — CID 177414773

IUPAC[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
SMILESCC(=O)O[C@H]1CC=C2C[C@H](C1)C(=O)C=C1CCCC[C@@H]12
InChIInChI=1S/C17H22O3/c1-11(18)20-15-7-6-13-8-14(9-15)17(19)10-12-4-2-3-5-16(12)13/h6,10,14-16H,2-5,7-9H2,1H3/t14-,15+,16+/m1/s1
InChIKeyOOWWRVGDQDCMNP-PMPSAXMXSA-N
MW274.36 g/mol
LogP3.34
Rot. Bonds1

About [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate

[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate (PubChem CID 177414773) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate.

Molecular Properties

Compound Name[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
PubChem CID177414773
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate
SMILESCC(=O)O[C@H]1CC=C2C[C@H](C1)C(=O)C=C1CCCC[C@@H]12
InChIInChI=1S/C17H22O3/c1-11(18)20-15-7-6-13-8-14(9-15)17(19)10-12-4-2-3-5-16(12)13/h6,10,14-16H,2-5,7-9H2,1H3/t14-,15+,16+/m1/s1
InChIKeyOOWWRVGDQDCMNP-PMPSAXMXSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,10S,12S)-12-chlorotricyclo[8.4.1.02,7]pentadeca-1(14),7-dien-9-one
CID 162411346
(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one
CID 11041249
1-(2,3,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-2-yl)ethanone
CID 20659560
(6-acetyloxycyclodecyl) acetate
CID 539578
(2-oxo-oxacycloheptadec-7-yl) acetate
CID 54004174
cycloheptadecyl acetate
CID 57215828
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
azane;cyclohexyl acetate
CID 174554221
cyclohexyl acetate;dihydrochloride
CID 140971070
[(E)-5-[(2R,5R,6R,9R,13S,15S)-15-hydroxy-5-methyl-12-oxo-6-tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dienyl]hex-4-en-3-yl] acetate
CID 170990058
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(1R)-3-bromocyclohept-2-en-1-yl] acetate
CID 11333750

Frequently Asked Questions

What is the IUPAC name of [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate?
The IUPAC name of [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate (CID 177414773) is [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate.
What is the SMILES notation for [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate?
The canonical SMILES for [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate is CC(=O)O[C@H]1CC=C2C[C@H](C1)C(=O)C=C1CCCC[C@@H]12.
What is the InChIKey of [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate?
The InChIKey is OOWWRVGDQDCMNP-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H22O3/c1-11(18)20-15-7-6-13-8-14(9-15)17(19)10-12-4-2-3-5-16(12)13/h6,10,14-16H,2-5,7-9H2,1H3/t14-,15+,16+/m1/s1.
What are the key properties of [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate?
[(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,10R,12S)-9-oxo-12-tricyclo[8.4.1.02,7]pentadeca-1(14),7-dienyl] acetate is sourced from PubChem (CID 177414773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).