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

• ChemBase ID: 304243
• Molecular Formular: C24H26O8
• Molecular Mass: 442.45844
• Monoisotopic Mass: 442.16276779
• SMILES: c1(c(ccc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(c(cc1)OC(=O)C)OC)OC(=O)C)OC
• Canonical SMILES: COc1cc(ccc1OC(=O)C)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3/t17-,18-,23+,24+/m0/s1
• InChIKey: KABPASQHFAUTDF-XZUXRINTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3-methoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl acetate
• IUPAC Traditional name: 4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3-methoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl acetate
• Synonyms: (+)-Pinoresinol diacetate

Database IDs

• CAS Number: 32971-25-8

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0994122
• LogD (pH = 7.4): 2.0994122
• Log P: 2.0994122
• Molar Refractivity: 113.4032 cm^3
• Polarizability: 44.84292 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder