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

• ChemBase ID: 305988
• Molecular Formular: C27H32O8
• Molecular Mass: 484.53818
• Monoisotopic Mass: 484.20971798
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(c(c1)CC=C(C)C)O)CCC(C)CO)O)OC)O
• Canonical SMILES: OCC(CCc1cc(cc(c1O)CC=C(C)C)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
• InChI: InChI=1S/C27H32O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6,10-12,15,28-31H,7-9,13H2,1-5H3
• InChIKey: HZKQZIBQTUUPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1246926-09-9

CALCULATED PROPERTIES

• Acid pKa: 6.9035788
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 4.902306
• LogD (pH = 7.4): 4.2692323
• Log P: 4.9190097
• Molar Refractivity: 135.583 cm^3
• Polarizability: 50.870754 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder