[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate

C21H30O3 — CID 177436316

IUPAC[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate
SMILESCC(=O)O[C@@H]1C/C=C/[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]2CC[C@@H]1C
InChIInChI=1S/C21H30O3/c1-14-7-10-19-16(5-4-6-20(14)24-15(2)22)8-9-17-13-18(23)11-12-21(17,19)3/h4-5,13-14,16,19-20H,6-12H2,1-3H3/b5-4+/t14-,16+,19-,20+,21-/m0/s1
InChIKeyQNTLBQHREQYVIM-HLIPKCABSA-N
MW330.47 g/mol
LogP4.62
Rot. Bonds1

About [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate

[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate (PubChem CID 177436316) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate.

Molecular Properties

Compound Name[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate
PubChem CID177436316
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate
SMILESCC(=O)O[C@@H]1C/C=C/[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]2CC[C@@H]1C
InChIInChI=1S/C21H30O3/c1-14-7-10-19-16(5-4-6-20(14)24-15(2)22)8-9-17-13-18(23)11-12-21(17,19)3/h4-5,13-14,16,19-20H,6-12H2,1-3H3/b5-4+/t14-,16+,19-,20+,21-/m0/s1
InChIKeyQNTLBQHREQYVIM-HLIPKCABSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate with MolForge

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Related Compounds

[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate
CID 177428448
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(1S,2R,10R,14R,15S)-14-hydroxy-2,15-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
CID 102071483
(4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
CID 10936441
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
[(8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 162849328
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(8R,9S,10R,13S,14S,17S)-15-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 172832245

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate?
The IUPAC name of [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate (CID 177436316) is [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate.
What is the SMILES notation for [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate?
The canonical SMILES for [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate is CC(=O)O[C@@H]1C/C=C/[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]2CC[C@@H]1C.
What is the InChIKey of [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate?
The InChIKey is QNTLBQHREQYVIM-HLIPKCABSA-N. The full InChI is InChI=1S/C21H30O3/c1-14-7-10-19-16(5-4-6-20(14)24-15(2)22)8-9-17-13-18(23)11-12-21(17,19)3/h4-5,13-14,16,19-20H,6-12H2,1-3H3/b5-4+/t14-,16+,19-,20+,21-/m0/s1.
What are the key properties of [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate?
[(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate has a molecular weight of 330.47 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,10S,11E,14R,15S)-2,15-dimethyl-5-oxo-14-tricyclo[8.7.0.02,7]heptadeca-6,11-dienyl] acetate is sourced from PubChem (CID 177436316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).