(2E)-3-[(2S,3R)-3-[(acetyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl acetate

• ChemBase编号: 304770
• 分子式: C24H26O8
• 平均质量: 442.45844
• 单一同位素质量: 442.16276779
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)COC(=O)C)OC)/C=C/COC(=O)C
• Canonical SMILES: COc1cc(/C=C/COC(=O)C)cc2c1O[C@@H]([C@H]2COC(=O)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m0/s1
• InChIKey: TYXVTGSQLKCKCF-FDTLDTTQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[(2S,3R)-3-[(acetyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl acetate
• IUPAC传统名: (2E)-3-[(2S,3R)-3-[(acetyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl acetate
• 别名: Dimeric coniferyl acetate

登记号

• CAS号: 184046-40-0

理论计算性质

• Acid pKa: 9.909974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7154462
• LogD (pH = 7.4): 2.7141318
• Log P: 2.7154632
• 摩尔折射率: 116.7599 cm^3
• 极化性: 45.326485 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil