3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 306081
• Molecular Formular: C25H24O6
• Molecular Mass: 420.45446
• Monoisotopic Mass: 420.15728849
• SMILES: c12c(c(c3c(c1CC=C(C)C)occ(c3=O)c1ccc(c(c1)O)O)O)C=CC(O2)(C)C
• Canonical SMILES: CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C
• InChI: InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3
• InChIKey: PSEBCAMYGWGJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: auriculasin
• Synonyms: Auriculasin

Database IDs

• CAS Number: 60297-37-2

CALCULATED PROPERTIES

• Acid pKa: 7.196864
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.6974874
• LogD (pH = 7.4): 5.283822
• Log P: 5.706063
• Molar Refractivity: 120.3191 cm^3
• Polarizability: 45.03651 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder