5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 304925
• Molecular Formular: C19H18O8
• Molecular Mass: 374.34142
• Monoisotopic Mass: 374.10016754
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(c(c1)OC)O)OC)O)OC)OC
• Canonical SMILES: COc1cc2oc(cc(=O)c2c(c1OC)O)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)21)11-7-10(20)16-12(27-11)8-15(25-3)19(26-4)18(16)22/h5-8,21-22H,1-4H3
• InChIKey: XEHLDSAKZSXOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
• Synonyms: 4',5-Dihydroxy-3',5',6,7-tetramethoxyflavone

Database IDs

• CAS Number: 83133-17-9

CALCULATED PROPERTIES

• Acid pKa: 7.856199
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.3776765
• LogD (pH = 7.4): 2.2451236
• Log P: 2.3795693
• Molar Refractivity: 96.7858 cm^3
• Polarizability: 36.64766 Å^3
• Polar Surface Area: 103.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder