(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one

C15H20O2 — CID 102156460

IUPAC(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)[C@H]([C@H](O)c2ccccc2)C1
InChIInChI=1S/C15H20O2/c1-15(2)9-8-13(16)12(10-15)14(17)11-6-4-3-5-7-11/h3-7,12,14,17H,8-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyLNIIMJKTKLDROD-TZMCWYRMSA-N
MW232.32 g/mol
LogP3.12
Rot. Bonds2

About (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one

(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one (PubChem CID 102156460) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one
PubChem CID102156460
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)[C@H]([C@H](O)c2ccccc2)C1
InChIInChI=1S/C15H20O2/c1-15(2)9-8-13(16)12(10-15)14(17)11-6-4-3-5-7-11/h3-7,12,14,17H,8-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyLNIIMJKTKLDROD-TZMCWYRMSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
2-anilino-4,4-dimethylcyclohexan-1-one
CID 57175118
2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
CID 10853441
(3R)-3-[(S)-hydroxy(phenyl)methyl]-2,2,6,6-tetramethyloxan-4-one
CID 135014214
5-[(R)-hydroxy(phenyl)methyl]-2-[(R)-hydroxy(phenyl)methyl]cyclopent-2-en-1-one
CID 101213722
dimethyl 3-[(R)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101107147
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11392540
3-[hydroxy(phenyl)methyl]pyrrolidin-2-one
CID 142674016
(R)-(2-methylidenecyclohexyl)-phenylmethanol
CID 101364678
4-[hydroxy(phenyl)methyl]-2-(piperidin-1-ylmethyl)cyclohexane-1,3-dione
CID 90870228
(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclopentan-1-one
CID 101389866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one (CID 102156460) is (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)[C@H]([C@H](O)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one?
The InChIKey is LNIIMJKTKLDROD-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H20O2/c1-15(2)9-8-13(16)12(10-15)14(17)11-6-4-3-5-7-11/h3-7,12,14,17H,8-10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one?
(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 102156460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).