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

C7H12O4 — CID 131019874

IUPAC(2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one
SMILESC[C@@]1(O)CCC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-7(11)3-2-4(8)5(9)6(7)10/h5-6,9-11H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyKQKXHHJHBOSYGH-FSDSQADBSA-N
MW160.17 g/mol
LogP-1.18
Rot. Bonds

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

(2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one (PubChem CID 131019874) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one
PubChem CID131019874
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one
SMILESC[C@@]1(O)CCC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-7(11)3-2-4(8)5(9)6(7)10/h5-6,9-11H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyKQKXHHJHBOSYGH-FSDSQADBSA-N
XLogP-1.18
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 ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one?
The IUPAC name of (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one (CID 131019874) is (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one?
The canonical SMILES for (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one is C[C@@]1(O)CCC(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one?
The InChIKey is KQKXHHJHBOSYGH-FSDSQADBSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(11)3-2-4(8)5(9)6(7)10/h5-6,9-11H,2-3H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one?
(2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one has a molecular weight of 160.17 g/mol, XLogP of -1.18, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one is sourced from PubChem (CID 131019874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).