8-hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 304338
• Molecular Formular: C21H22O9
• Molecular Mass: 418.39398
• Monoisotopic Mass: 418.12638228
• SMILES: c1(cc(c2c(c1O)oc(c(c2=O)OC)c1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1oc2c(O)c(OC)cc(c2c(=O)c1OC)OC
• InChI: InChI=1S/C21H22O9/c1-24-11-9-12(25-2)16(22)20-15(11)17(23)21(29-6)18(30-20)10-7-13(26-3)19(28-5)14(8-10)27-4/h7-9,22H,1-6H3
• InChIKey: VZZSHWGQMLXLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 8-hydroxy-3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• Synonyms: 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone

Database IDs

• CAS Number: 202846-95-5

CALCULATED PROPERTIES

• Acid pKa: 8.946953
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.7413125
• LogD (pH = 7.4): 1.7294067
• Log P: 1.7414665
• Molar Refractivity: 107.9867 cm^3
• Polarizability: 41.103615 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0