[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(1E)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

• ChemBase编号: 305274
• 分子式: C29H36O12
• 平均质量: 576.58894
• 单一同位素质量: 576.22067659
• SMILES: c1(cc(c2c(c1)[C@H]([C@@H](O2)c1ccc(c(c1)OC)OC)COC(=O)C)OC)/C=C/CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](COC(=O)C)[C@@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C29H36O12/c1-15(31)39-14-19-18-10-16(6-5-9-38-29-26(34)25(33)24(32)23(13-30)40-29)11-22(37-4)28(18)41-27(19)17-7-8-20(35-2)21(12-17)36-3/h5-8,10-12,19,23-27,29-30,32-34H,9,13-14H2,1-4H3/b6-5+/t19-,23-,24-,25+,26-,27+,29-/m1/s1
• InChIKey: ZSWRXJZPFFNOKY-KXUJZNGHSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(1E)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
• IUPAC传统名: [(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(1E)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
• 别名: 9'-O-Acetyllongifloroside A; BBP01724

理论计算性质

• Acid pKa: 12.210524
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 0.64939594
• LogD (pH = 7.4): 0.6493893
• Log P: 0.64939606
• 摩尔折射率: 144.504 cm^3
• 极化性: 57.084866 Å^3
• 极化表面积: 162.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Oil