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

C23H38O2 — CID 45139263

IUPAC[(1S,6S)-6-tert-butyl-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](C(C)(C)C)[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C23H38O2/c1-14-11-17(18(12-15(14)2)20(3,4)5)19(24)23(25)13-16-9-10-22(23,8)21(16,6)7/h16-18,25H,9-13H2,1-8H3/t16-,17+,18+,22-,23+/m1/s1
InChIKeyFTBKWNRANHJBHJ-TVPYUFLNSA-N
MW346.56 g/mol
LogP5.54
Rot. Bonds2

About [(1S,6S)-6-tert-butyl-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-tert-butyl-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 45139263) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is [(1S,6S)-6-tert-butyl-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-tert-butyl-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
PubChem CID45139263
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name[(1S,6S)-6-tert-butyl-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](C(C)(C)C)[C@@H](C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIInChI=1S/C23H38O2/c1-14-11-17(18(12-15(14)2)20(3,4)5)19(24)23(25)13-16-9-10-22(23,8)21(16,6)7/h16-18,25H,9-13H2,1-8H3/t16-,17+,18+,22-,23+/m1/s1
InChIKeyFTBKWNRANHJBHJ-TVPYUFLNSA-N
XLogP5.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,6S)-6-tert-butyl-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

(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
CID 45139470
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanone
CID 101198513
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198515
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 25136841
[(2S,3S)-3-butyloxiran-2-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 10636493
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 101198517
(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
CID 141410089
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
1-[(1'R,4'R)-1',5,7',7'-tetramethylspiro[3H-furan-2,2'-bicyclo[2.2.1]heptane]-4-yl]ethanone
CID 11218877
(3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
CID 10973128

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-tert-butyl-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-tert-butyl-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone (CID 45139263) is [(1S,6S)-6-tert-butyl-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-tert-butyl-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-tert-butyl-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](C(C)(C)C)[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-tert-butyl-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 FTBKWNRANHJBHJ-TVPYUFLNSA-N. The full InChI is InChI=1S/C23H38O2/c1-14-11-17(18(12-15(14)2)20(3,4)5)19(24)23(25)13-16-9-10-22(23,8)21(16,6)7/h16-18,25H,9-13H2,1-8H3/t16-,17+,18+,22-,23+/m1/s1.
What are the key properties of [(1S,6S)-6-tert-butyl-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-tert-butyl-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 346.56 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-tert-butyl-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 45139263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).