1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone

C20H33BrO2 — CID 46232271

IUPAC1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2[C@H]3CC[C@@H](C(C)C)[C@]3(C)CC[C@]2(C)[C@@H](Br)C[C@@H]1O
InChIInChI=1S/C20H33BrO2/c1-11(2)13-6-7-14-18-17(12(3)22)15(23)10-16(21)20(18,5)9-8-19(13,14)4/h11,13-18,23H,6-10H2,1-5H3/t13-,14+,15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyQWBOKBWTXUULSX-SMFWUXHRSA-N
MW385.39 g/mol
LogP4.82
Rot. Bonds2

About 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone

1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone (PubChem CID 46232271) has the molecular formula C20H33BrO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone
PubChem CID46232271
Molecular FormulaC20H33BrO2
Molecular Weight385.39 g/mol
Exact Mass384.17
IUPAC Name1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2[C@H]3CC[C@@H](C(C)C)[C@]3(C)CC[C@]2(C)[C@@H](Br)C[C@@H]1O
InChIInChI=1S/C20H33BrO2/c1-11(2)13-6-7-14-18-17(12(3)22)15(23)10-16(21)20(18,5)9-8-19(13,14)4/h11,13-18,23H,6-10H2,1-5H3/t13-,14+,15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyQWBOKBWTXUULSX-SMFWUXHRSA-N
XLogP4.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone with MolForge

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Related Compounds

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sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoate
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3-[(8R,9S,10S,13S,14S,17R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-one
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CID 155534680
3-[(5S,7S,8R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;methane;vanadium
CID 162161159

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone?
The IUPAC name of 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone (CID 46232271) is 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone is CC(=O)[C@H]1[C@@H]2[C@H]3CC[C@@H](C(C)C)[C@]3(C)CC[C@]2(C)[C@@H](Br)C[C@@H]1O.
What is the InChIKey of 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone?
The InChIKey is QWBOKBWTXUULSX-SMFWUXHRSA-N. The full InChI is InChI=1S/C20H33BrO2/c1-11(2)13-6-7-14-18-17(12(3)22)15(23)10-16(21)20(18,5)9-8-19(13,14)4/h11,13-18,23H,6-10H2,1-5H3/t13-,14+,15-,16-,17+,18-,19-,20+/m0/s1.
What are the key properties of 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone?
1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone has a molecular weight of 385.39 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aS,6S,8S,9S,9aS,9bR)-6-bromo-8-hydroxy-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-9-yl]ethanone is sourced from PubChem (CID 46232271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).