(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one

C14H16O3 — CID 139115740

IUPAC(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@](C)(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-9-8-11(15)14(2,17)12(9)13(16)10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3/t9-,12-,14+/m1/s1
InChIKeyIBDKSQSHFURVPX-IUPBHXKESA-N
MW232.28 g/mol
LogP1.85
Rot. Bonds2

About (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one

(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one (PubChem CID 139115740) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
PubChem CID139115740
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@](C)(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-9-8-11(15)14(2,17)12(9)13(16)10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3/t9-,12-,14+/m1/s1
InChIKeyIBDKSQSHFURVPX-IUPBHXKESA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-Dioxopentan-3-yl)-2-hydroxyindene-1,3-dione
CID 766079
2-Hydroxy-2-(3-methylbut-2-enyl)-2h-indene-1,3-dione
CID 10082567
2-hydroxy-2-methyl-3H-inden-1-one
CID 2752951
1H-Indene-1,3(2H)-dione, 2-(2,6-dioxocyclohexyl)-2-hydroxy-
CID 11459957
3-Hydroxy-3,4-dimethyl-1-phenylpentan-1-one
CID 11127442
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 740422
3-Hydroxy-3-methyl-1-phenylbutane-1,2-dione
CID 125490903
[(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid
CID 145829183
[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid
CID 145829184
(2S)-2-hydroxy-2-methyl-3H-inden-1-one
CID 820079
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
3-Benzoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 12419015

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one (CID 139115740) is (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one is C[C@@H]1CC(=O)[C@](C)(O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
The InChIKey is IBDKSQSHFURVPX-IUPBHXKESA-N. The full InChI is InChI=1S/C14H16O3/c1-9-8-11(15)14(2,17)12(9)13(16)10-6-4-3-5-7-10/h3-7,9,12,17H,8H2,1-2H3/t9-,12-,14+/m1/s1.
What are the key properties of (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one?
(2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one has a molecular weight of 232.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-benzoyl-2-hydroxy-2,4-dimethylcyclopentan-1-one is sourced from PubChem (CID 139115740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).