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

• ChemBase ID: 306011
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)CC=C(C)C)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)CC=C(C)C)O)OC
• InChI: InChI=1S/C22H22O7/c1-11(2)5-6-12-9-13(7-8-14(12)23)20-22(28-4)19(26)17-16(29-20)10-15(24)21(27-3)18(17)25/h5,7-10,23-25H,6H2,1-4H3
• InChIKey: FGXCTBPUBORURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959421-20-6

CALCULATED PROPERTIES

• Acid pKa: 6.8960567
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.126587
• LogD (pH = 7.4): 3.4720418
• Log P: 4.143588
• Molar Refractivity: 110.3385 cm^3
• Polarizability: 41.121807 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder