(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one

C15H20O2 — CID 102452040

IUPAC(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one
SMILESCC[C@@](O)(c1ccccc1)[C@@H]1CCCCC1=O
InChIInChI=1S/C15H20O2/c1-2-15(17,12-8-4-3-5-9-12)13-10-6-7-11-14(13)16/h3-5,8-9,13,17H,2,6-7,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyWESDWBVZMDKTOH-UKRRQHHQSA-N
MW232.32 g/mol
LogP3.04
Rot. Bonds3

About (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one

(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one (PubChem CID 102452040) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one
PubChem CID102452040
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one
SMILESCC[C@@](O)(c1ccccc1)[C@@H]1CCCCC1=O
InChIInChI=1S/C15H20O2/c1-2-15(17,12-8-4-3-5-9-12)13-10-6-7-11-14(13)16/h3-5,8-9,13,17H,2,6-7,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyWESDWBVZMDKTOH-UKRRQHHQSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-cyclopentyl-1-phenylethane-1,2-diol;ethane
CID 142373793
2-(2-hydroxy-1,3-diphenylpropan-2-yl)cyclopentan-1-one
CID 138965375
2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one
CID 102270039
2-[(1S)-1-hydroxy-1-phenylpropyl]piperidin-4-one
CID 69378819
1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 155010547
(1S)-1-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-1-ol
CID 138485227
[(1S,2Z)-2-(dimethylhydrazinylidene)cyclohexyl]-diphenylmethanol
CID 92524928
2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol
CID 101490678
(1S)-1-phenyl-1-[(3R)-pyrrolidin-3-yl]propan-1-ol
CID 124705714
ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
2-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexan-1-one
CID 14936116
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one (CID 102452040) is (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one is CC[C@@](O)(c1ccccc1)[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one?
The InChIKey is WESDWBVZMDKTOH-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-15(17,12-8-4-3-5-9-12)13-10-6-7-11-14(13)16/h3-5,8-9,13,17H,2,6-7,10-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one?
(2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-hydroxy-1-phenylpropyl]cyclohexan-1-one is sourced from PubChem (CID 102452040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).