(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C24H36O2 — CID 142270119

IUPAC(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)C3C[C@@H]2C3(C)C)c(O)c1
InChIInChI=1S/C24H36O2/c1-6-7-8-9-12-23(2,3)16-10-11-17(21(25)13-16)18-14-22(26)20-15-19(18)24(20,4)5/h10-11,13,18-20,25H,6-9,12,14-15H2,1-5H3/t18-,19+,20?/m1/s1
InChIKeyRVJKSRPXFZAQGC-LFPSWIHMSA-N
MW356.55 g/mol
LogP6.36
Rot. Bonds7

About (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 142270119) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID142270119
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)C3C[C@@H]2C3(C)C)c(O)c1
InChIInChI=1S/C24H36O2/c1-6-7-8-9-12-23(2,3)16-10-11-17(21(25)13-16)18-14-22(26)20-15-19(18)24(20,4)5/h10-11,13,18-20,25H,6-9,12,14-15H2,1-5H3/t18-,19+,20?/m1/s1
InChIKeyRVJKSRPXFZAQGC-LFPSWIHMSA-N
XLogP6.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
cis-(3S,4R)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 54371530
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
CID 12788192
(E)-4-[2-[(1R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 59984298
cis-(3S,5R)-3-ethyl-5-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-one
CID 12788299
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
cis-(3R,5S)-3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-5-propylcyclohexan-1-one
CID 12788301
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-2-(3-hydroxypropyl)cyclohexan-1-one
CID 19855341
2-[(1R,2R,5R)-2-ethyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 100924322
[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
CID 118620235
2-[(1S,2S,5R)-2-butyl-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 54204170

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 142270119) is (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one is CCCCCCC(C)(C)c1ccc([C@H]2CC(=O)C3C[C@@H]2C3(C)C)c(O)c1.
What is the InChIKey of (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is RVJKSRPXFZAQGC-LFPSWIHMSA-N. The full InChI is InChI=1S/C24H36O2/c1-6-7-8-9-12-23(2,3)16-10-11-17(21(25)13-16)18-14-22(26)20-15-19(18)24(20,4)5/h10-11,13,18-20,25H,6-9,12,14-15H2,1-5H3/t18-,19+,20?/m1/s1.
What are the key properties of (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 356.55 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 142270119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).