3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one

C13H18O5 — CID 21264698

IUPAC3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(O)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C13H18O5/c1-6(2)5-8(14)9-10(15)7(3)11(16)13(4,18)12(9)17/h6,15-16,18H,5H2,1-4H3
InChIKeyYNVWZQXJKIWVGN-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.58
Rot. Bonds3

About 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one

3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 21264698) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
PubChem CID21264698
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(O)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C13H18O5/c1-6(2)5-8(14)9-10(15)7(3)11(16)13(4,18)12(9)17/h6,15-16,18H,5H2,1-4H3
InChIKeyYNVWZQXJKIWVGN-UHFFFAOYSA-N
XLogP1.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one (CID 21264698) is 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one is CC1=C(O)C(C)(O)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is YNVWZQXJKIWVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-6(2)5-8(14)9-10(15)7(3)11(16)13(4,18)12(9)17/h6,15-16,18H,5H2,1-4H3.
What are the key properties of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 254.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-4,6-dimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 21264698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).