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

• ChemBase ID: 306032
• Molecular Formular: C27H32O9
• Molecular Mass: 500.53758
• Monoisotopic Mass: 500.2046326
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(c(c1)CC(C(=C)C)O)O)CCC(C)CO)O)OC)O
• Canonical SMILES: OCC(CCc1cc(cc(c1O)CC(C(=C)C)O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
• InChI: InChI=1S/C27H32O9/c1-13(2)18(29)10-16-9-17(8-15(22(16)31)7-6-14(3)12-28)25-27(35-5)24(33)21-20(36-25)11-19(30)26(34-4)23(21)32/h8-9,11,14,18,28-32H,1,6-7,10,12H2,2-5H3
• InChIKey: JOFIZXLDARFSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1372527-25-7

CALCULATED PROPERTIES

• Acid pKa: 6.9078174
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 3.7295938
• LogD (pH = 7.4): 3.108953
• Log P: 3.7461321
• Molar Refractivity: 136.026 cm^3
• Polarizability: 51.444164 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder