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

• ChemBase ID: 304449
• Molecular Formular: C23H28O7
• Molecular Mass: 416.46422
• Monoisotopic Mass: 416.18350324
• SMILES: c1(c(c(cc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(c(cc1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
• InChIKey: MFIHSKBTNZNJIK-RZTYQLBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aR,4S,6aR)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan
• IUPAC Traditional name: (1S,3aR,4S,6aR)-1-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan
• Synonyms: Medioresinol dimethyl ether; Magnolin

Database IDs

• CAS Number: 31008-18-1

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4118764
• LogD (pH = 7.4): 2.4118764
• Log P: 2.4118764
• Molar Refractivity: 110.528 cm^3
• Polarizability: 43.510082 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 97.0