(2R,3S,4S,5R,6R)-2,5-bis(acetyloxy)-3-(benzyloxy)-6-(hydroxymethyl)oxan-4-yl acetate

• ChemBase编号: 161970
• 分子式: C19H24O9
• 平均质量: 396.38846
• 单一同位素质量: 396.14203235
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC(=O)C)OCc1ccccc1)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@H](OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C19H24O9/c1-11(21)25-16-15(9-20)28-19(27-13(3)23)18(17(16)26-12(2)22)24-10-14-7-5-4-6-8-14/h4-8,15-20H,9-10H2,1-3H3/t15-,16-,17+,18+,19+/m1/s1
• InChIKey: LUQFSCXDQVSFBP-GFEQUFNTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6R)-2,5-bis(acetyloxy)-3-(benzyloxy)-6-(hydroxymethyl)oxan-4-yl acetate
• IUPAC传统名: (2R,3S,4S,5R,6R)-2,5-bis(acetyloxy)-3-(benzyloxy)-6-(hydroxymethyl)oxan-4-yl acetate
• 别名: 2-O-Benzyl-1,3,4-tri-O-acetyl-α-D-mannopyranose

登记号

• PubChem SID: 162256105
• PubChem CID: 71313938

理论计算性质

• Acid pKa: 14.581551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7584366
• LogD (pH = 7.4): 0.7584366
• Log P: 0.7584366
• 摩尔折射率: 92.7417 cm^3
• 极化性: 38.011726 Å^3
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate