3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 304315
• Molecular Formular: C23H26O10
• Molecular Mass: 462.44654
• Monoisotopic Mass: 462.15259703
• SMILES: c1(c(c(c2c(c1OC)oc(c(c2=O)OC)c1cc(c(c(c1)OC)OC)OC)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC
• InChI: InChI=1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3
• InChIKey: XOMNGQLSQXRGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: exoticin
• Synonyms: 3,3',4',5,5',6,7,8-Octamethoxyflavone; Exoticin

Database IDs

• CAS Number: 13364-94-8

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.7296892
• LogD (pH = 7.4): 1.7296892
• Log P: 1.7296892
• Molar Refractivity: 118.9322 cm^3
• Polarizability: 45.552483 Å^3
• Polar Surface Area: 100.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder