(3aR,4S,7R)-4,7-dihydroxy-6-(hydroxymethyl)-hexahydro-[1,3]dioxolo[4,5-c]pyran-2-one

• ChemBase编号: 163670
• 分子式: C7H10O7
• 平均质量: 206.1501
• 单一同位素质量: 206.04265266
• SMILES: O1[C@H](O)[C@H]2C([C@@H](C1CO)O)OC(=O)O2
• Canonical SMILES: OCC1O[C@H](O)[C@H]2C([C@@H]1O)OC(=O)O2
• InChI: InChI=1S/C7H10O7/c8-1-2-3(9)4-5(6(10)12-2)14-7(11)13-4/h2-6,8-10H,1H2/t2?,3-,4?,5-,6+/m1/s1
• InChIKey: DUPSKQDMZPNHOX-ZUEQSLHLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4S,7R)-4,7-dihydroxy-6-(hydroxymethyl)-hexahydro-[1,3]dioxolo[4,5-c]pyran-2-one
• IUPAC传统名: (3aR,4S,7R)-4,7-dihydroxy-6-(hydroxymethyl)-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
• 别名: Cyclic 2,3-Carbonate α-D-Mannofuranose; 2,3-O-Carbonyl-α-D-mannopyranose

登记号

• CAS号: 76548-27-1
• PubChem SID: 162257805
• PubChem CID: 45038554

理论计算性质

• Acid pKa: 11.30521
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3535463
• LogD (pH = 7.4): -1.3535995
• Log P: -1.3535455
• 摩尔折射率: 38.4372 cm^3
• 极化性: 16.595713 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Crystalline Solid

详细说明

Toronto Research Chemicals - C177220

Used for the synthesis of α-mannosides.