2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

• ChemBase ID: 304325
• Molecular Formular: C15H10O7
• Molecular Mass: 302.2357
• Monoisotopic Mass: 302.04265266
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O)c1c(cccc1O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1c(O)cccc1O
• InChI: InChI=1S/C15H10O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,16-19,21H
• InChIKey: NULZZCUABWZIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
• IUPAC Traditional name: viscidulin I
• Synonyms: 3,5,7,2',6'-Pentahydroxyflavone; Viscidulin I

Database IDs

• CAS Number: 92519-95-4

CALCULATED PROPERTIES

• Acid pKa: 6.3635426
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.100608
• LogD (pH = 7.4): 0.90087426
• Log P: 2.1562994
• Molar Refractivity: 76.8622 cm^3
• Polarizability: 28.420815 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder