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

• ChemBase ID: 304269
• Molecular Formular: C26H30O10
• Molecular Mass: 502.5104
• Monoisotopic Mass: 502.18389716
• SMILES: c1(c(c(cc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(c(c(c1)OC)OC(=O)C)OC)OC)OC(=O)C)OC
• Canonical SMILES: COc1cc(cc(c1OC(=O)C)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C26H30O10/c1-13(27)35-25-19(29-3)7-15(8-20(25)30-4)23-17-11-34-24(18(17)12-33-23)16-9-21(31-5)26(36-14(2)28)22(10-16)32-6/h7-10,17-18,23-24H,11-12H2,1-6H3/t17-,18-,23+,24+/m0/s1
• InChIKey: FEDJEJQAGQWOHV-XZUXRINTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3,5-dimethoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenyl acetate
• IUPAC Traditional name: 4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3,5-dimethoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenyl acetate
• Synonyms: Syringaresinol diacetate

Database IDs

• CAS Number: 1990-77-8

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.7840697
• LogD (pH = 7.4): 1.7840697
• Log P: 1.7840697
• Molar Refractivity: 126.3296 cm^3
• Polarizability: 49.93681 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0