4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one

C7H10O4 — CID 22298139

IUPAC4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=CC(O)C(O)C(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
InChIKeyYNPFEYUTCGDFDD-UHFFFAOYSA-N
MW158.15 g/mol
LogP-1.40
Rot. Bonds

About 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one

4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one (PubChem CID 22298139) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
PubChem CID22298139
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one
SMILESCC1=CC(O)C(O)C(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
InChIKeyYNPFEYUTCGDFDD-UHFFFAOYSA-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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Related Compounds

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CID 11116543
Epoformin
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CID 155055
(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10057579
Dihydroterrein
CID 11040921
(4R,5R,6R)-4,5-dihydroxy-6-(6'-methylsalicyloxy)-2-methyl-2-cyclohexen-1-one
CID 118714759
(4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 191045
Gabosine A
CID 10351943
4,5,6-Trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
CID 21021682
(4R,5R,6S)-2-(butoxymethyl)-4,5,6-trihydroxycyclohex-2-en-1-one
CID 170990650
Gabosine N
CID 639378
(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
CID 15098266

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
The IUPAC name of 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one (CID 22298139) is 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one is CC1=CC(O)C(O)C(O)C1=O.
What is the InChIKey of 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
The InChIKey is YNPFEYUTCGDFDD-UHFFFAOYSA-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.
What are the key properties of 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one?
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 4,5,6-trihydroxy-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 22298139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).