5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 304375
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(c(c(c2c(c1O)oc(cc2=O)c1ccc(cc1)O)O)OC)OC
• Canonical SMILES: COc1c(O)c2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O
• InChI: InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3
• InChIKey: IODGQWWTJYDCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: isothymusin
• Synonyms: 4',5,8-Trihydroxy-6,7-dimethoxyflavone; Isothymusin

Database IDs

• CAS Number: 98755-25-0

CALCULATED PROPERTIES

• Acid pKa: 8.234381
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.3905525
• LogD (pH = 7.4): 2.3306599
• Log P: 2.3913467
• Molar Refractivity: 85.8403 cm^3
• Polarizability: 32.202217 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5