[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenoxy]oxan-2-yl]methyl acetate

• ChemBase编号: 304220
• 分子式: C26H32O13
• 平均质量: 552.52448
• 单一同位素质量: 552.18429108
• SMILES: c1c(c(c(cc1CC=C)OC)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: C=CCc1cc(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)c(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C26H32O13/c1-8-9-18-10-19(32-7)22(34-14(3)28)20(11-18)38-26-25(37-17(6)31)24(36-16(5)30)23(35-15(4)29)21(39-26)12-33-13(2)27/h8,10-11,21,23-26H,1,9,12H2,2-7H3/t21-,23-,24+,25-,26-/m1/s1
• InChIKey: JGAQXGYZQUYUIR-XDXGNBCUSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenoxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[2-(acetyloxy)-3-methoxy-5-(prop-2-en-1-yl)phenoxy]oxan-2-yl]methyl acetate
• 别名: NPD-N

登记号

• CAS号: N

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.7142745
• LogD (pH = 7.4): 1.7142745
• Log P: 1.7142745
• 摩尔折射率: 128.6722 cm^3
• 极化性: 52.322224 Å^3
• 极化表面积: 159.19 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder