[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone

C25H33ClO2 — CID 11246604

IUPAC[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCC1=C(C)C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C25H33ClO2/c1-15-12-20(17-6-8-19(26)9-7-17)21(13-16(15)2)22(27)25(28)14-18-10-11-24(25,5)23(18,3)4/h6-9,18,20-21,28H,10-14H2,1-5H3/t18-,20-,21+,24-,25+/m1/s1
InChIKeyLSMVNKJCGYNUQT-HRDKSGGDSA-N
MW400.99 g/mol
LogP6.32
Rot. Bonds3

About [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone

[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone (PubChem CID 11246604) has the molecular formula C25H33ClO2 and a molecular weight of 400.99 g/mol. Its IUPAC name is [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone.

Molecular Properties

Compound Name[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
PubChem CID11246604
Molecular FormulaC25H33ClO2
Molecular Weight400.99 g/mol
Exact Mass400.22
IUPAC Name[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
SMILESCC1=C(C)C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C25H33ClO2/c1-15-12-20(17-6-8-19(26)9-7-17)21(13-16(15)2)22(27)25(28)14-18-10-11-24(25,5)23(18,3)4/h6-9,18,20-21,28H,10-14H2,1-5H3/t18-,20-,21+,24-,25+/m1/s1
InChIKeyLSMVNKJCGYNUQT-HRDKSGGDSA-N
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone with MolForge

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Related Compounds

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-chlorophenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10813544
2-((4-Chlorophenyl)methyl)bicyclo(2.2.1)heptane-2-carboxylic acid
CID 54594349
4-[(4-Chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308163
(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
CID 11403835
(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
CID 11438552
[(1S,6S)-3,4-dimethyl-6-(4-methylphenyl)cyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 101198516
1-(2-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)-2-phenylethanone
CID 129755101
(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 134841825
(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one
CID 134841913
2-[(4-Chlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 20530283
(8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 54176944
5-[(4-Chlorophenyl)methyl]-1-hydroxy-2,2,4-trimethylcyclopentane-1-carboxylic acid
CID 67737445

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
The IUPAC name of [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone (CID 11246604) is [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone.
What is the SMILES notation for [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
The canonical SMILES for [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone is CC1=C(C)C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)C1.
What is the InChIKey of [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
The InChIKey is LSMVNKJCGYNUQT-HRDKSGGDSA-N. The full InChI is InChI=1S/C25H33ClO2/c1-15-12-20(17-6-8-19(26)9-7-17)21(13-16(15)2)22(27)25(28)14-18-10-11-24(25,5)23(18,3)4/h6-9,18,20-21,28H,10-14H2,1-5H3/t18-,20-,21+,24-,25+/m1/s1.
What are the key properties of [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone?
[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone has a molecular weight of 400.99 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone is sourced from PubChem (CID 11246604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).