3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one

C7H8O4 — CID 164670688

IUPAC3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1(O)C(=O)C=C(O)C=C1O
InChIInChI=1S/C7H8O4/c1-7(11)5(9)2-4(8)3-6(7)10/h2-3,8-9,11H,1H3
InChIKeyODJZAQSJSDAPGR-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.20
Rot. Bonds

About 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one

3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 164670688) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one
PubChem CID164670688
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC1(O)C(=O)C=C(O)C=C1O
InChIInChI=1S/C7H8O4/c1-7(11)5(9)2-4(8)3-6(7)10/h2-3,8-9,11H,1H3
InChIKeyODJZAQSJSDAPGR-UHFFFAOYSA-N
XLogP0.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Sorbicillinol
CID 102249972
6-Hydroxy-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
CID 91201713
4-Hexa-2,4-dienoyl-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 162991198
(R,Z)-2-hydroxy-6-(1-hydroxyethylidene)-2,5-dimethylcyclohex-4-ene-1,3-dione
CID 131700122
(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
4-Ethyl-3,5-dihydroxycyclohexa-3,5-diene-1,2-dione
CID 20058198
3,5-Dihydroxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 69540373
2,3,4,5-Tetrahydroxy-8-methylbenzo[7]annulen-6-one
CID 132050928
5,6-Dihydroxy-3-methylcyclohexa-2,4-dien-1-one
CID 151701748
2,3,5-Trihydroxy-3-methyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid
CID 175488521

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one (CID 164670688) is 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one is CC1(O)C(=O)C=C(O)C=C1O.
What is the InChIKey of 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is ODJZAQSJSDAPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-7(11)5(9)2-4(8)3-6(7)10/h2-3,8-9,11H,1H3.
What are the key properties of 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one?
3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one has a molecular weight of 156.14 g/mol, XLogP of 0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 164670688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).