9-({9-hydroxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304513
• Molecular Formular: C23H12O9
• Molecular Mass: 432.33598
• Monoisotopic Mass: 432.04813196
• SMILES: c12c(c(c3c(c1OC)ccc(=O)o3)Oc1c3c(c(c4c1ccc(=O)o4)O)occ3)occ2
• Canonical SMILES: COc1c2ccoc2c(c2c1ccc(=O)o2)Oc1c2ccoc2c(c2c1ccc(=O)o2)O
• InChI: InChI=1S/C23H12O9/c1-27-17-10-2-4-15(25)31-22(10)23(21-12(17)6-9-29-21)32-18-11-3-5-14(24)30-20(11)16(26)19-13(18)7-8-28-19/h2-9,26H,1H3
• InChIKey: QYUOMKFQMCEXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-({9-hydroxy-7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-({9-hydroxy-7-oxofuro[3,2-g]chromen-4-yl}oxy)-4-methoxyfuro[3,2-g]chromen-7-one
• Synonyms: Rivulobirin B

Database IDs

• CAS Number: 194145-29-4

CALCULATED PROPERTIES

• Acid pKa: 8.26465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.600032
• LogD (pH = 7.4): 3.5457544
• Log P: 3.6007707
• Molar Refractivity: 109.4063 cm^3
• Polarizability: 43.326057 Å^3
• Polar Surface Area: 117.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder