(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one

C7H12O3 — CID 131160826

IUPAC(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
SMILESC[C@H]1C[C@@H](O)[C@H](O)CC1=O
InChIInChI=1S/C7H12O3/c1-4-2-6(9)7(10)3-5(4)8/h4,6-7,9-10H,2-3H2,1H3/t4-,6+,7+/m0/s1
InChIKeyNPCHZBYQZNYAFP-UBKIQSJTSA-N
MW144.17 g/mol
LogP-0.29
Rot. Bonds

About (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one

(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one (PubChem CID 131160826) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
PubChem CID131160826
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
SMILESC[C@H]1C[C@@H](O)[C@H](O)CC1=O
InChIInChI=1S/C7H12O3/c1-4-2-6(9)7(10)3-5(4)8/h4,6-7,9-10H,2-3H2,1H3/t4-,6+,7+/m0/s1
InChIKeyNPCHZBYQZNYAFP-UBKIQSJTSA-N
XLogP-0.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one?
The IUPAC name of (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one (CID 131160826) is (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one is C[C@H]1C[C@@H](O)[C@H](O)CC1=O.
What is the InChIKey of (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one?
The InChIKey is NPCHZBYQZNYAFP-UBKIQSJTSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-2-6(9)7(10)3-5(4)8/h4,6-7,9-10H,2-3H2,1H3/t4-,6+,7+/m0/s1.
What are the key properties of (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one?
(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one has a molecular weight of 144.17 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 131160826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).