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

C7H10O4 — CID 15894675

IUPAC(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](O)[C@H](O)[C@H](O)C1=O
InChIInChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3/t4-,6+,7-/m1/s1
InChIKeyYNPFEYUTCGDFDD-PRMYIZFSSA-N
MW158.15 g/mol
LogP-1.40
Rot. Bonds

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

(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one (PubChem CID 15894675) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
PubChem CID15894675
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=C[C@@H](O)[C@H](O)[C@H](O)C1=O
InChIInChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3/t4-,6+,7-/m1/s1
InChIKeyYNPFEYUTCGDFDD-PRMYIZFSSA-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 (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one (CID 15894675) is (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one is CC1=C[C@@H](O)[C@H](O)[C@H](O)C1=O.
What is the InChIKey of (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
The InChIKey is YNPFEYUTCGDFDD-PRMYIZFSSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,4,6-8,10-11H,1H3/t4-,6+,7-/m1/s1.
What are the key properties of (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
(4R,5S,6S)-4,5,6-trihydroxy-2-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 (4R,5S,6S)-4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 15894675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).