(2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one

C16H22O2 — CID 13023588

IUPAC(2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
SMILESC[C@H](C(=O)c1ccccc1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C16H22O2/c1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2,4-5,8-9,12,14,16,18H,3,6-7,10-11H2,1H3/t12-,16-/m1/s1
InChIKeyPIBLHZAVEPUFNE-MLGOLLRUSA-N
MW246.35 g/mol
LogP3.45
Rot. Bonds4

About (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one

(2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one (PubChem CID 13023588) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
PubChem CID13023588
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
SMILESC[C@H](C(=O)c1ccccc1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C16H22O2/c1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2,4-5,8-9,12,14,16,18H,3,6-7,10-11H2,1H3/t12-,16-/m1/s1
InChIKeyPIBLHZAVEPUFNE-MLGOLLRUSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-Hydroxyacetophenone
CID 68490
1-Hydroxycyclohexyl phenyl ketone
CID 70355
8-Oxo-8-phenyloctanoic acid
CID 298878
Dihydroyashabushiketol
CID 10265808
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
2-Hydroxy-1-phenyl-1-propanone
CID 101121
10-Oxo-10-phenyldecanoic acid
CID 298877
4,4,4-Trichloro-3-hydroxy-1-phenyl-butan-1-one
CID 299847
Ethyl 2-benzoylbutanoate
CID 319779
2-Hydroxy-1-(4-phenylphenyl)ethan-1-one
CID 344659
7-Oxo-7-phenylheptanoic acid
CID 344830

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one?
The IUPAC name of (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one (CID 13023588) is (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one is C[C@H](C(=O)c1ccccc1)[C@@H](O)C1CCCCC1.
What is the InChIKey of (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one?
The InChIKey is PIBLHZAVEPUFNE-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2,4-5,8-9,12,14,16,18H,3,6-7,10-11H2,1H3/t12-,16-/m1/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one?
(2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 13023588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).