2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4H-chromen-4-one

• ChemBase ID: 304287
• Molecular Formular: C17H14O8
• Molecular Mass: 346.28826
• Monoisotopic Mass: 346.06886741
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1c(ccc(c1OC)O)O)O)O
• Canonical SMILES: COc1c(O)ccc(c1c1cc(=O)c2c(o1)c(OC)c(cc2O)O)O
• InChI: InChI=1S/C17H14O8/c1-23-15-8(19)4-3-7(18)14(15)12-6-10(21)13-9(20)5-11(22)16(24-2)17(13)25-12/h3-6,18-20,22H,1-2H3
• InChIKey: CPFJPTACQDZPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxy-4H-chromen-4-one
• IUPAC Traditional name: ganhuangenin
• Synonyms: Ganhuangenin; Viscidulin III

Database IDs

• CAS Number: 92519-91-0

CALCULATED PROPERTIES

• Acid pKa: 7.088991
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.0768106
• LogD (pH = 7.4): 1.5867802
• Log P: 2.0877812
• Molar Refractivity: 87.8212 cm^3
• Polarizability: 32.860348 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0