4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

• ChemBase ID: 304087
• Molecular Formular: C22H26O8
• Molecular Mass: 418.43704
• Monoisotopic Mass: 418.16276779
• 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)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1
• InChIKey: KOWMJRJXZMEZLD-WRMVBYCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
• IUPAC Traditional name: (-)-syringaresinol
• Synonyms: (-)-Syringaresinol; Syringaresinol

Database IDs

• CAS Number: 1177-14-6

CALCULATED PROPERTIES

• Acid pKa: 9.001969
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.9622813
• LogD (pH = 7.4): 1.9517035
• Log P: 1.962417
• Molar Refractivity: 108.0266 cm^3
• Polarizability: 42.24582 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: -32

Product Information

• Purity: 98.5