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

• ChemBase编号: 176286
• 分子式: C16H22O11
• 平均质量: 390.33928
• 单一同位素质量: 390.11621152
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[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/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15+,16+/m1/s1
• InChIKey: LPTITAGPBXDDGR-OWYFMNJBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
• 别名: α-D-Mannopyranose Pentaacetate; 2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl Acetate; NSC 51251; 1,2,3,4,6-Penta-O-acetyl-α-D-mannopyranose

登记号

• CAS号: 4163-65-9
• PubChem SID: 164232196
• PubChem CID: 11741089

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.72691214
• LogD (pH = 7.4): -0.72691214
• Log P: -0.72691214
• 摩尔折射率: 81.6809 cm^3
• 极化性: 34.419 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