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

• ChemBase ID: 306242
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c1(c(c(c2c(c1CC(C(=C)C)O)occ(c2=O)c1ccc(c(c1)O)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(O)c(CC(C(=C)C)O)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)25-21(23(15)30)24(31)17(11-32-25)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3
• InChIKey: RZHIZFURFGRHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874303-34-1

CALCULATED PROPERTIES

• Acid pKa: 6.551595
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 5.020808
• LogD (pH = 7.4): 4.101192
• Log P: 5.057564
• Molar Refractivity: 122.5924 cm^3
• Polarizability: 46.17381 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder