[(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

C26H36O2 — CID 101198516

IUPAC[(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
SMILESCC1=C(C)C[C@H](c2ccc(C)cc2)[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C26H36O2/c1-16-7-9-19(10-8-16)21-13-17(2)18(3)14-22(21)23(27)26(28)15-20-11-12-25(26,6)24(20,4)5/h7-10,20-22,28H,11-15H2,1-6H3/t20-,21-,22+,25-,26+/m1/s1
InChIKeyKXMWGTBLLJNSCT-QITSPOGCSA-N
MW380.57 g/mol
LogP5.97
Rot. Bonds3

About [(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

[(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 (PubChem CID 101198516) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101198516
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name[(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
SMILESCC1=C(C)C[C@H](c2ccc(C)cc2)[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C26H36O2/c1-16-7-9-19(10-8-16)21-13-17(2)18(3)14-22(21)23(27)26(28)15-20-11-12-25(26,6)24(20,4)5/h7-10,20-22,28H,11-15H2,1-6H3/t20-,21-,22+,25-,26+/m1/s1
InChIKeyKXMWGTBLLJNSCT-QITSPOGCSA-N
XLogP5.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(10R,13S,17S)-17-hydroxy-13-methyl-10-(4-methylbenzyl)-17-(prop-1-ynyl)-6,7,8,10,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
CID 44317747
Steroid antagonist, 2
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1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10740933
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10741604
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-(4-methylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304679
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-11-(4-ethylphenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304688
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304861
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-propan-2-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145949269
US11124537, Table 3.3.2
CID 129304681
RU 43044
CID 188913
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CID 129304787
CID 15594425
CID 15594425

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C(C)C[C@H](c2ccc(C)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)-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?
The InChIKey is KXMWGTBLLJNSCT-QITSPOGCSA-N. The full InChI is InChI=1S/C26H36O2/c1-16-7-9-19(10-8-16)21-13-17(2)18(3)14-22(21)23(27)26(28)15-20-11-12-25(26,6)24(20,4)5/h7-10,20-22,28H,11-15H2,1-6H3/t20-,21-,22+,25-,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.57 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101198516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).