(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase编号: 173837
• 分子式: C10H18O6
• 平均质量: 234.24632
• 单一同位素质量: 234.1103383
• SMILES: O1[C@@H]([C@H]([C@H]([C@H]2[C@H]1COC(O2)(C)C)O)O)OC
• Canonical SMILES: CO[C@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O)(C)C
• InChI: InChI=1S/C10H18O6/c1-10(2)14-4-5-8(16-10)6(11)7(12)9(13-3)15-5/h5-9,11-12H,4H2,1-3H3/t5-,6-,7+,8-,9+/m1/s1
• InChIKey: VVWGLGMNWDWEJM-ZEBDFXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC传统名: (4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
• 别名: Methyl 4,6-O-(1-Methylethylidene)-α-D-mannopyranoside; Methyl 4,6-O-Isopropylidene-α-D-mannopyranoside

登记号

• CAS号: 63167-67-9
• PubChem SID: 164229747
• PubChem CID: 71750396

理论计算性质

• Acid pKa: 12.276568
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58698815
• LogD (pH = 7.4): -0.5869939
• Log P: -0.5869881
• 摩尔折射率: 52.8816 cm^3
• 极化性: 21.878334 Å^3
• 极化表面积: 77.38 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
• 熔点: 85-86°C

详细说明

Toronto Research Chemicals - M314590

Used for the synthesis of α-mannosides.