3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 304277
• Molecular Formular: C22H24O9
• Molecular Mass: 432.42056
• Monoisotopic Mass: 432.14203235
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(c(c1)OC)OC)OC)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC
• InChI: InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3
• InChIKey: SHRSLVWLFNSTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• Synonyms: 3',4',5',3,5,6,7-Heptamethoxyflavone

Database IDs

• CAS Number: 17245-30-6

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.8873606
• LogD (pH = 7.4): 1.8873606
• Log P: 1.8873606
• Molar Refractivity: 112.469 cm^3
• Polarizability: 43.001396 Å^3
• Polar Surface Area: 90.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.