6-(3,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-en-1-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 305945
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c12c(c(c3c(c1CC=C(C)C)occ(c3=O)c1ccc(c(c1)O)O)O)CC(O2)C(C)(C)O
• Canonical SMILES: CC(=CCc1c2OC(Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C(O)(C)C)C
• InChI: InChI=1S/C25H26O7/c1-12(2)5-7-14-23-15(10-19(32-23)25(3,4)30)21(28)20-22(29)16(11-31-24(14)20)13-6-8-17(26)18(27)9-13/h5-6,8-9,11,19,26-28,30H,7,10H2,1-4H3
• InChIKey: NMEQUFXTRAXRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-en-1-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: 6-(3,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-en-1-yl)-2H,3H-furo[3,2-g]chromen-5-one
• Synonyms: Furowanin A

Database IDs

• CAS Number: 911004-72-3

CALCULATED PROPERTIES

• Acid pKa: 7.445016
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.7496076
• LogD (pH = 7.4): 4.4682426
• Log P: 4.754473
• Molar Refractivity: 120.718 cm^3
• Polarizability: 45.766567 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder