4-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

• ChemBase ID: 305467
• Molecular Formular: C23H28O8
• Molecular Mass: 432.46362
• Monoisotopic Mass: 432.17841786
• SMILES: c1(c(c(cc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(c(c(c1)OC)O)OC)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m0/s1
• InChIKey: AJMQKDTUOKAQNT-ZYNNUQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
• Synonyms: De-4'-O-methylyangambin

Database IDs

• CAS Number: 149250-48-6

CALCULATED PROPERTIES

• Acid pKa: 9.302999
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.1082432
• LogD (pH = 7.4): 2.1029544
• Log P: 2.1083112
• Molar Refractivity: 112.5089 cm^3
• Polarizability: 44.14705 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder