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

C28H32O6 — CID 139115739

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.C[C@@H]1CC(=O)[C@](C)(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/2C14H16O3/c2*1-9-8-11(15)14(2,17)12(9)13(16)10-6-4-3-5-7-10/h2*3-7,9,12,17H,8H2,1-2H3/t2*9-,12-,14+/m11/s1
InChIKeyZOZURHMNEQFPPA-ZOVKUTHJSA-N
MW464.56 g/mol
LogP3.69
Rot. Bonds4

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 139115739) has the molecular formula C28H32O6 and a molecular weight of 464.56 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 CID139115739
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
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.C[C@@H]1CC(=O)[C@](C)(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/2C14H16O3/c2*1-9-8-11(15)14(2,17)12(9)13(16)10-6-4-3-5-7-10/h2*3-7,9,12,17H,8H2,1-2H3/t2*9-,12-,14+/m11/s1
InChIKeyZOZURHMNEQFPPA-ZOVKUTHJSA-N
XLogP3.69
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

Hydrindantin
CID 21183
1H-Indene-1,3(2H)-dione, 2-hydroxy-2-(2-oxo-1,2-diphenylethyl)-
CID 3054055
2-Hydroxy-2-(2-oxo-2-phenylethyl)-1H-indene-1,3(2H)-dione
CID 854945
2-(1-Benzoyl-2-oxo-2-phenylethyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 363395
1H-Indene-1,3(2H)-dione, 2-(2,6-dioxocyclohexyl)-2-hydroxy-
CID 11459957
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-hydroxy-1H-indene-1,3(2H)-dione
CID 740422
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
[(1S,2R,5R)-2-hydroxy-2-methyl-5-phenylcyclopentyl]-phenylmethanone
CID 12981734
2-Hydroxy-2,2'-biindane-1,1',3,3'-tetrone
CID 13496543
(5R)-2-benzoyl-5-(1-hydroxycyclopentyl)cyclopentan-1-one
CID 91279306
(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101239826
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-phenylcyclopentan-1-one
CID 101493377

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 139115739) 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.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 ZOZURHMNEQFPPA-ZOVKUTHJSA-N. The full InChI is InChI=1S/2C14H16O3/c2*1-9-8-11(15)14(2,17)12(9)13(16)10-6-4-3-5-7-10/h2*3-7,9,12,17H,8H2,1-2H3/t2*9-,12-,14+/m11/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 464.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 139115739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).