5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 125990
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: O=c1c2c(oc(c1OC)c1ccc(OC)c(O)c1)cc(OC)cc2O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3
• InChIKey: KPCRYSMUMBNTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: ayanin
• Synonyms: 3,7,4'-Tri-O-methylquercetin; 3,7,4'-trimethylquercetin; 5,3'-dihydroxy-3,7,4'-trimethoxyflavone; Ayanin; Ayanin

Database IDs

• CAS Number: 572-32-7
• PubChem SID: 162220333
• PubChem CID: 5280682
• CHEBI ID: 27825
• CHEMBL: 74898
• Chemspider ID: 4444274
• Wikipedia Title: Ayanin

CALCULATED PROPERTIES

• Acid pKa: 7.1538525
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5514627
• LogD (pH = 7.4): 2.123616
• Log P: 2.560915
• Molar Refractivity: 90.578 cm^3
• Polarizability: 34.106358 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder
• Density: 1.454 g/mL