[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5-(acetyloxy)-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 188285
• 分子式: C32H32O15
• 平均质量: 656.58748
• 单一同位素质量: 656.17412032
• SMILES: c1(=O)c2c(occ1c1ccc(cc1)OC)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc2OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(OC(=O)C)cc(c2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H32O15/c1-15(33)40-14-26-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-26)46-22-11-24-27(25(12-22)42-16(2)34)28(38)23(13-41-24)20-7-9-21(39-6)10-8-20/h7-13,26,29-32H,14H2,1-6H3/t26-,29-,30+,31-,32-/m1/s1
• InChIKey: XHCIZLWHEPIQDR-GEBXWWPGSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5-(acetyloxy)-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5-(acetyloxy)-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164244195
• PubChem CID: 16397034

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 1.9800262
• LogD (pH = 7.4): 1.9800262
• Log P: 1.9800262
• 摩尔折射率: 154.0671 cm^3
• 极化性: 62.00404 Å^3
• 极化表面积: 185.49 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers Conformers
• 分类: Derivatives & analogs of Natural Compounds