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

• ChemBase ID: 304613
• Molecular Formular: C32H30O11
• Molecular Mass: 590.574
• Monoisotopic Mass: 590.17881178
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC[C@H](C(C)(C)O)OC(C)(C)[C@@H](COc1c3c(cc4c1occ4)ccc(=O)o3)O)occ2
• Canonical SMILES: O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)OC([C@@H](COc1c3occc3cc3c1oc(=O)cc3)O)(C)C)c1c(c2)cco1
• InChI: InChI=1S/C32H30O11/c1-31(2,36)22(16-40-30-26-20(10-12-38-26)14-18-6-8-24(35)42-28(18)30)43-32(3,4)21(33)15-39-29-25-19(9-11-37-25)13-17-5-7-23(34)41-27(17)29/h5-14,21-22,33,36H,15-16H2,1-4H3/t21-,22-/m1/s1
• InChIKey: OIZNBPDWHFCLKY-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-3-hydroxy-2-{[(3R)-3-hydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl]oxy}-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-[(2R)-3-hydroxy-2-{[(3R)-3-hydroxy-2-methyl-4-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl]oxy}-3-methylbutoxy]furo[3,2-g]chromen-7-one
• Synonyms: Rivulobirin E

Database IDs

• CAS Number: 237407-59-9

CALCULATED PROPERTIES

• Acid pKa: 13.185853
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.4847565
• LogD (pH = 7.4): 3.4847558
• Log P: 3.4847565
• Molar Refractivity: 152.8193 cm^3
• Polarizability: 61.160744 Å^3
• Polar Surface Area: 147.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil