cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one

C9H14O3 — CID 139094652

IUPACcis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one
SMILESCC(=O)[C@@]1(C)CCC(=O)[C@]1(C)O
InChIInChI=1S/C9H14O3/c1-6(10)8(2)5-4-7(11)9(8,3)12/h12H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyLSYKYDBVWJPUSZ-BDAKNGLRSA-N
MW170.21 g/mol
LogP0.70
Rot. Bonds1

About cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one

cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one (PubChem CID 139094652) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one
PubChem CID139094652
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namecis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one
SMILESCC(=O)[C@@]1(C)CCC(=O)[C@]1(C)O
InChIInChI=1S/C9H14O3/c1-6(10)8(2)5-4-7(11)9(8,3)12/h12H,4-5H2,1-3H3/t8-,9+/m1/s1
InChIKeyLSYKYDBVWJPUSZ-BDAKNGLRSA-N
XLogP0.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3-trihydroxy-2-methylcyclohexan-1-one
CID 67931536
cis-(2R,3R)-2-hydroxy-2,3-dimethyl-3-nitrocyclopentan-1-one
CID 15274604
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
1-[(1R)-1,2,2-trimethylcyclopentyl]ethanone
CID 45086010
(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 163076264
2-acetyl-2-chlorocyclohexane-1,3-dione
CID 13483316
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
2-hydroxy-2-methyl-5-propan-2-ylidenecyclopentan-1-one
CID 91374834
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
cyclopropanone;propan-2-one
CID 68522509

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one?
The IUPAC name of cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one (CID 139094652) is cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one.
What is the SMILES notation for cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one?
The canonical SMILES for cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one is CC(=O)[C@@]1(C)CCC(=O)[C@]1(C)O.
What is the InChIKey of cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one?
The InChIKey is LSYKYDBVWJPUSZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)8(2)5-4-7(11)9(8,3)12/h12H,4-5H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one?
cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one is sourced from PubChem (CID 139094652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).