5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-3,6-dimethoxy-4H-chromen-4-one

• ChemBase ID: 305841
• Molecular Formular: C27H30O7
• Molecular Mass: 466.5229
• Monoisotopic Mass: 466.1991533
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(c(c1)CC=C(C)C)O)CC=C(C)C)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O)OC
• InChI: InChI=1S/C27H30O7/c1-14(2)7-9-16-11-18(12-17(22(16)29)10-8-15(3)4)25-27(33-6)24(31)21-20(34-25)13-19(28)26(32-5)23(21)30/h7-8,11-13,28-30H,9-10H2,1-6H3
• InChIKey: OAZONEZZBRWOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-3,6-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-3,6-dimethoxychromen-4-one
• Synonyms: 5,7,4'-Trihydroxy-3,6-dimethoxy -3',5'-diprenylflavone

Database IDs

• CAS Number: 1246926-08-8

CALCULATED PROPERTIES

• Acid pKa: 6.88744
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.8548074
• LogD (pH = 7.4): 5.176552
• Log P: 5.8721547
• Molar Refractivity: 134.5813 cm^3
• Polarizability: 50.06208 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder