(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one

C14H18O2 — CID 11085273

IUPAC(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
SMILESC[C@@]1([C@@H](O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C14H18O2/c1-14(10-6-5-9-12(14)15)13(16)11-7-3-2-4-8-11/h2-4,7-8,13,16H,5-6,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyOBNSGPGWBHNHOX-UONOGXRCSA-N
MW218.30 g/mol
LogP2.87
Rot. Bonds2

About (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one

(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one (PubChem CID 11085273) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
PubChem CID11085273
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
SMILESC[C@@]1([C@@H](O)c2ccccc2)CCCCC1=O
InChIInChI=1S/C14H18O2/c1-14(10-6-5-9-12(14)15)13(16)11-7-3-2-4-8-11/h2-4,7-8,13,16H,5-6,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyOBNSGPGWBHNHOX-UONOGXRCSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
The IUPAC name of (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one (CID 11085273) is (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
The canonical SMILES for (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one is C[C@@]1([C@@H](O)c2ccccc2)CCCCC1=O.
What is the InChIKey of (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
The InChIKey is OBNSGPGWBHNHOX-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(10-6-5-9-12(14)15)13(16)11-7-3-2-4-8-11/h2-4,7-8,13,16H,5-6,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.87, 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]-2-methylcyclohexan-1-one is sourced from PubChem (CID 11085273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).