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

• ChemBase ID: 126677
• Molecular Formular: C20H20O8
• Molecular Mass: 388.368
• Monoisotopic Mass: 388.1158176
• SMILES: COc1cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3
• InChIKey: SUNUQCQIFHHEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: combretol
• Synonyms: 5-Hydroxy-3,3',4',5',7-pentamethoxyflavone; Combretol

Database IDs

• PubChem SID: 162221007
• PubChem CID: 12303802
• Wikipedia Title: Combretol

CALCULATED PROPERTIES

• Acid pKa: 8.355889
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.548538
• LogD (pH = 7.4): 2.5039449
• Log P: 2.5491378
• Molar Refractivity: 101.5235 cm^3
• Polarizability: 38.553276 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true