(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one

C16H20O3 — CID 101493379

IUPAC(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
SMILESCC(=O)[C@H]1[C@H](CCc2ccccc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C16H20O3/c1-11(17)15-13(10-14(18)16(15,2)19)9-8-12-6-4-3-5-7-12/h3-7,13,15,19H,8-10H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyPWTWVUPPEXDKEY-KBMXLJTQSA-N
MW260.33 g/mol
LogP2.16
Rot. Bonds4

About (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one

(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one (PubChem CID 101493379) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
PubChem CID101493379
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one
SMILESCC(=O)[C@H]1[C@H](CCc2ccccc2)CC(=O)[C@]1(C)O
InChIInChI=1S/C16H20O3/c1-11(17)15-13(10-14(18)16(15,2)19)9-8-12-6-4-3-5-7-12/h3-7,13,15,19H,8-10H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyPWTWVUPPEXDKEY-KBMXLJTQSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one with MolForge

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Related Compounds

3-Pentadecanone, 2-hydroxy-2-methyl-7-phenyl-
CID 109338
4-Benzyl-2-butyl-2-hydroxycyclopentan-1-one
CID 12861267
1-[(1S,2R,4S,5R)-2-hydroxy-2-methyl-4,5-diphenylcyclopentyl]ethanone
CID 14929091
5-Acetyl-3a-hydroxy-4-phenyl-3, 3a, 6, 6a-tetrahydro-2H-pentalen-1-one
CID 101169079
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 101493377
tert-butyl (1S,2R,5R)-2-hydroxy-2-methyl-3-oxo-5-phenylcyclopentane-1-carboxylate
CID 101493383
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184
2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693
cis-(2R,3S)-3-acetyl-5-methylidene-2-phenylcyclopentane-1-carboxylic acid
CID 134981334
(6R,7R)-5-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 135030324
1-[(2S,4S)-4-benzyl-4-hydroxy-2-methylcyclopentyl]ethanone
CID 135043260
(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
CID 139115739

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one (CID 101493379) is (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one is CC(=O)[C@H]1[C@H](CCc2ccccc2)CC(=O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one?
The InChIKey is PWTWVUPPEXDKEY-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(17)15-13(10-14(18)16(15,2)19)9-8-12-6-4-3-5-7-12/h3-7,13,15,19H,8-10H2,1-2H3/t13-,15+,16+/m1/s1.
What are the key properties of (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one?
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one has a molecular weight of 260.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-(2-phenylethyl)cyclopentan-1-one is sourced from PubChem (CID 101493379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).