5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 304104
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c1(cc(c2c(c1OC)oc(c(c2=O)OC)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)c1oc2c(OC)c(O)cc(c2c(=O)c1OC)O
• InChI: InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)15-18(24-3)14(21)13-11(19)8-12(20)16(23-2)17(13)25-15/h4-8,19-20H,1-3H3
• InChIKey: RXQVMRRNRHSOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3,8,4'-trimethylherbacetin
• Synonyms: 5,7-Dihydroxy-3,4',8-trimethoxyflavone

Database IDs

• CAS Number: 1570-09-8

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.906358
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5443249
• LogD (pH = 7.4): 1.9319572
• Log P: 2.560915
• Molar Refractivity: 90.578 cm^3
• Polarizability: 34.107807 Å^3
• Polar Surface Area: 94.45 Å^2

PROPERTIES

Physical Property

• Apperance: Yellow powder