(1R)-2-(benzoyloxy)-1-[(4S,5S)-5-[(1R)-1,2-bis(benzoyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl benzoate

• ChemBase编号: 181731
• 分子式: C37H34O10
• 平均质量: 638.65986
• 单一同位素质量: 638.21519729
• SMILES: [C@@H]1([C@@H](OC(O1)(C)C)[C@H](OC(=O)c1ccccc1)COC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]([C@@H]1OC(O[C@H]1[C@H](OC(=O)c1ccccc1)COC(=O)c1ccccc1)(C)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C37H34O10/c1-37(2)46-31(29(44-35(40)27-19-11-5-12-20-27)23-42-33(38)25-15-7-3-8-16-25)32(47-37)30(45-36(41)28-21-13-6-14-22-28)24-43-34(39)26-17-9-4-10-18-26/h3-22,29-32H,23-24H2,1-2H3/t29-,30-,31+,32+/m1/s1
• InChIKey: BCXDEEKFVGSDHS-ZRTHHSRSSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-(benzoyloxy)-1-[(4S,5S)-5-[(1R)-1,2-bis(benzoyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl benzoate
• IUPAC传统名: (1R)-2-(benzoyloxy)-1-[(4S,5S)-5-[(1R)-1,2-bis(benzoyloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl benzoate

登记号

• PubChem SID: 164237641
• PubChem CID: 16395267

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 7.953605
• LogD (pH = 7.4): 7.953605
• Log P: 7.953605
• 摩尔折射率: 169.8986 cm^3
• 极化性: 66.68302 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds