(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(formyloxy)methyl]oxan-2-yl acetate

• ChemBase编号: 81875
• 分子式: C15H20O11
• 平均质量: 376.3127
• 单一同位素质量: 376.10056146
• SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1COC=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: O=COC[C@H]1O[C@H](OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H20O11/c1-7(17)22-12-11(5-21-6-16)26-15(25-10(4)20)14(24-9(3)19)13(12)23-8(2)18/h6,11-15H,5H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1
• InChIKey: GXDKGHMFSGDTTG-MRLBHPIUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(formyloxy)methyl]oxan-2-yl acetate
• IUPAC传统名: (2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(formyloxy)methyl]oxan-2-yl acetate
• 别名: 2,3,5-tri(acetyloxy)-6-(formyloxymethyl)tetrahydro-2H-pyran-4-yl acetate

登记号

• MDL号: MFCD00219361
• PubChem SID: 162068994
• PubChem CID: 71299452

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.77561086
• LogD (pH = 7.4): -0.77561086
• Log P: -0.77561086
• 摩尔折射率: 77.1904 cm^3
• 极化性: 32.614796 Å^3
• 极化表面积: 140.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true