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

• ChemBase ID: 305430
• Molecular Formular: C21H24O7
• Molecular Mass: 388.41106
• Monoisotopic Mass: 388.15220311
• SMILES: C1O[C@@H]([C@@H]2[C@H]1[C@H](OC2)c1cc(c(c(c1)OC)O)OC)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1
• InChIKey: VJOBNGRIBLNUKN-BMHXQBNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
• Synonyms: Medioresinol

Database IDs

• CAS Number: 40957-99-1

CALCULATED PROPERTIES

• Acid pKa: 9.20722
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1200037
• LogD (pH = 7.4): 2.1134026
• Log P: 2.1200883
• Molar Refractivity: 101.5634 cm^3
• Polarizability: 39.701584 Å^3
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder