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

• ChemBase ID: 306090
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c1(c(c(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1)O)O)CC(C(=C)C)O)O
• Canonical SMILES: CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(cc1)O)O)C
• InChI: InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
• InChIKey: MHYBVRYBSLBMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 478158-77-9

CALCULATED PROPERTIES

• Acid pKa: 6.5474744
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.32404
• LogD (pH = 7.4): 4.4036517
• Log P: 5.361129
• Molar Refractivity: 120.6115 cm^3
• Polarizability: 45.55421 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder