5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one

C15H16O5 — CID 86288870

IUPAC5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(C(=O)CC(C)C)c(O)c12
InChIInChI=1S/C15H16O5/c1-7(2)4-9(16)14-10(17)6-11-13(15(14)19)8(3)5-12(18)20-11/h5-7,17,19H,4H2,1-3H3
InChIKeyJHZSYKXBIUUWLH-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.74
Rot. Bonds3

About 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one

5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one (PubChem CID 86288870) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
PubChem CID86288870
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(C(=O)CC(C)C)c(O)c12
InChIInChI=1S/C15H16O5/c1-7(2)4-9(16)14-10(17)6-11-13(15(14)19)8(3)5-12(18)20-11/h5-7,17,19H,4H2,1-3H3
InChIKeyJHZSYKXBIUUWLH-UHFFFAOYSA-N
XLogP2.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5,7-dihydroxy-4-methyl-2-oxochromene-6-carboxylate
CID 44721130
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
CID 15659413
ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
CID 71350381
6-(3,3-dimethylbutanoyl)-4-ethyl-5,7-dihydroxychromen-2-one
CID 15965463
5,6-diamino-7-hydroxy-4-methylchromen-2-one
CID 171843857
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042
5-hydroxy-4-methyl-6-propanoylchromen-2-one
CID 44721131
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
5-(aminomethyl)-6-hydroxy-4-methylchromen-2-one
CID 12857252
5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428
3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione
CID 90472804
5-hydroxy-6-methyl-2-oxo-N-propan-2-ylchromene-4-carboxamide
CID 171049199

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one?
The IUPAC name of 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one (CID 86288870) is 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one?
The canonical SMILES for 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one is Cc1cc(=O)oc2cc(O)c(C(=O)CC(C)C)c(O)c12.
What is the InChIKey of 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one?
The InChIKey is JHZSYKXBIUUWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-7(2)4-9(16)14-10(17)6-11-13(15(14)19)8(3)5-12(18)20-11/h5-7,17,19H,4H2,1-3H3.
What are the key properties of 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one?
5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one has a molecular weight of 276.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-4-methyl-6-(3-methylbutanoyl)chromen-2-one is sourced from PubChem (CID 86288870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).