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

• ChemBase ID: 304303
• Molecular Formular: C22H24O9
• Molecular Mass: 432.42056
• Monoisotopic Mass: 432.14203235
• SMILES: c1(cc(c2c(c1OC)oc(c(c2=O)OC)c1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC
• InChI: InChI=1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3
• InChIKey: AFQWYRUBZJYCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: hibiscetin heptamethyl ether
• Synonyms: 3,5,7,8,3',4',5'-Heptamethoxyflavone

Database IDs

• CAS Number: 21634-52-6

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: 43.001415 Å^3
• Polar Surface Area: 90.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5