(6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one

C10H12O4 — CID 131700122

IUPAC(6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)[C@](C)(O)C(=O)C=C1C
InChIInChI=1S/C10H12O4/c1-5-4-7(12)10(3,14)9(13)8(5)6(2)11/h4,13-14H,1-3H3/t10-/m1/s1
InChIKeyPCHBBVSJKOWXDH-SNVBAGLBSA-N
MW196.20 g/mol
LogP0.67
Rot. Bonds1

About (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one

(6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 131700122) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID131700122
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)[C@](C)(O)C(=O)C=C1C
InChIInChI=1S/C10H12O4/c1-5-4-7(12)10(3,14)9(13)8(5)6(2)11/h4,13-14H,1-3H3/t10-/m1/s1
InChIKeyPCHBBVSJKOWXDH-SNVBAGLBSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

Sorbicillinol
CID 102249972
4,6-Dihydroxyterephthalic acid
CID 67861995
4-Hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 162991198
6-Hydroxy-5-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 16754133
(2e,4z)-2,8-Dihydroxy-8-methyl-6-oxonona-2,4-dienoic acid
CID 129851146
(R,Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700081
(Z)-2-hydroxy-6-(1-hydroxy-3-methylbutylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700086
(R)-2,9-dihydroxy-2-methyl-5,6,7,8-tetrahydro-1H-benzo[7]annulene-1,3(2H)-dione
CID 131700109
2,9-dihydroxy-2-methyl-5,6,7,8-tetrahydro-1H-benzo[7]annulene-1,3(2H)-dione
CID 131700110
(Z)-2-hydroxy-6-(1-hydroxypentylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700125
(Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700126
(R,Z)-2-hydroxy-6-(1-hydroxypentylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700127

Frequently Asked Questions

What is the IUPAC name of (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one (CID 131700122) is (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one is CC(=O)C1=C(O)[C@](C)(O)C(=O)C=C1C.
What is the InChIKey of (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is PCHBBVSJKOWXDH-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-4-7(12)10(3,14)9(13)8(5)6(2)11/h4,13-14H,1-3H3/t10-/m1/s1.
What are the key properties of (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one?
(6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 196.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-5,6-dihydroxy-3,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 131700122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).