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

• ChemBase ID: 129681
• Molecular Formular: C22H26O8
• Molecular Mass: 418.43704
• Monoisotopic Mass: 418.16276779
• SMILES: O1[C@H](c2cc(OC)c(O)c(OC)c2)[C@@H]2[C@@H]([C@H](OC2)c2cc(OC)c(O)c(OC)c2)C1
• 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+/m0/s1
• InChIKey: KOWMJRJXZMEZLD-HCIHMXRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21453-69-0
• PubChem SID: 162223970
• PubChem CID: 443023
• Chemspider ID: 391324
• Wikipedia Title: Syringaresinol

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