3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

• ChemBase ID: 305727
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O)c1cc(c(cc1)O)CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O)C
• InChI: InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
• InChIKey: PGCKDCPTJAQQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: isolicoflavonol
• Synonyms: Isolicoflavonol

Database IDs

• CAS Number: 94805-83-1

CALCULATED PROPERTIES

• Acid pKa: 6.3792596
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.134753
• LogD (pH = 7.4): 3.023177
• Log P: 4.1884317
• Molar Refractivity: 99.1241 cm^3
• Polarizability: 36.676563 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder