(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one

C7H12O4 — CID 102181044

IUPAC(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
SMILESC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)C1=O
InChIInChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3/t3-,4-,6+,7-/m0/s1
InChIKeyFQFXYFNHFVFHPV-JWSCLZLWSA-N
MW160.17 g/mol
LogP-1.32
Rot. Bonds

About (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one

(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one (PubChem CID 102181044) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
PubChem CID102181044
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
SMILESC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)C1=O
InChIInChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3/t3-,4-,6+,7-/m0/s1
InChIKeyFQFXYFNHFVFHPV-JWSCLZLWSA-N
XLogP-1.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one?
The IUPAC name of (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one (CID 102181044) is (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one is C[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)C1=O.
What is the InChIKey of (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one?
The InChIKey is FQFXYFNHFVFHPV-JWSCLZLWSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3/t3-,4-,6+,7-/m0/s1.
What are the key properties of (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one?
(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one has a molecular weight of 160.17 g/mol, XLogP of -1.32, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one is sourced from PubChem (CID 102181044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).