(4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one

C7H10O4 — CID 45083268

IUPAC(4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one
SMILESC[C@]1(O)C(=O)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O4/c1-7(11)5(9)3-2-4(8)6(7)10/h2-4,6,8,10-11H,1H3/t4-,6-,7-/m0/s1
InChIKeyHAANJZCKWHVEEU-QTSITTDLSA-N
MW158.15 g/mol
LogP-1.40
Rot. Bonds

About (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one

(4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one (PubChem CID 45083268) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one
PubChem CID45083268
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one
SMILESC[C@]1(O)C(=O)C=C[C@H](O)[C@@H]1O
InChIInChI=1S/C7H10O4/c1-7(11)5(9)3-2-4(8)6(7)10/h2-4,6,8,10-11H,1H3/t4-,6-,7-/m0/s1
InChIKeyHAANJZCKWHVEEU-QTSITTDLSA-N
XLogP-1.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one (CID 45083268) is (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one is C[C@]1(O)C(=O)C=C[C@H](O)[C@@H]1O.
What is the InChIKey of (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one?
The InChIKey is HAANJZCKWHVEEU-QTSITTDLSA-N. The full InChI is InChI=1S/C7H10O4/c1-7(11)5(9)3-2-4(8)6(7)10/h2-4,6,8,10-11H,1H3/t4-,6-,7-/m0/s1.
What are the key properties of (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one?
(4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one has a molecular weight of 158.15 g/mol, XLogP of -1.40, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4,5,6-trihydroxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 45083268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).