5,7-dihydroxy-2-(4-hydroxyphenoxy)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 306265
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(cc2=O)Oc1ccc(cc1)O)O)O
• Canonical SMILES: CC(=CCc1c(O)cc(c2c1oc(Oc1ccc(cc1)O)cc2=O)O)C
• InChI: InChI=1S/C20H18O6/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(26-20(14)19)25-13-6-4-12(21)5-7-13/h3-7,9-10,21-23H,8H2,1-2H3
• InChIKey: PVBFIZAZNFIMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenoxy)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxyphenoxy)-8-(3-methylbut-2-en-1-yl)chromen-4-one
• Synonyms: BBP03061

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.0184813
• LogD (pH = 7.4): 3.9323459
• Log P: 5.0771856
• Molar Refractivity: 107.012 cm^3
• Polarizability: 36.669907 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 6.3369045
• H Acceptors: 6
• H Donor: 3

PROPERTIES

Physical Property

• Apperance: Powder