5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 304448
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1ccc(cc1)OC)O)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC
• InChI: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3
• InChIKey: QCDYOIZVELGOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: salvigenin
• Synonyms: 5-Hydroxy-4',6,7-trimethoxyflavone; Salvigenin

Database IDs

• CAS Number: 19103-54-9

CALCULATED PROPERTIES

• Acid pKa: 7.93698
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8392353
• LogD (pH = 7.4): 2.7311985
• Log P: 2.840806
• Molar Refractivity: 88.3417 cm^3
• Polarizability: 33.457104 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder