3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 305840
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c1(c(c(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(c(c1)O)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3
• InChIKey: OAUIRSVJXOFAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6,8-diprenylorobol
• Synonyms: 6,8-Diprenylorobol

Database IDs

• CAS Number: 66777-70-6

CALCULATED PROPERTIES

• Acid pKa: 6.1934934
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 6.150695
• LogD (pH = 7.4): 4.91929
• Log P: 6.230441
• Molar Refractivity: 122.1494 cm^3
• Polarizability: 45.61529 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder