(3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol

• ChemBase编号: 169541
• 分子式: C9H16O7
• 平均质量: 236.21914
• 单一同位素质量: 236.08960285
• SMILES: [C@H]1([C@@H]([C@H]2[C@H](O[C@H]1CO)OC(O2)(C)OC)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H]2OC(O[C@H]2[C@H]([C@H]1O)O)(C)OC
• InChI: InChI=1S/C9H16O7/c1-9(13-2)15-7-6(12)5(11)4(3-10)14-8(7)16-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6+,7-,8-,9?/m1/s1
• InChIKey: RMDNYCYJUCKMFG-OLIIZKGVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
• IUPAC传统名: (3aR,5R,6R,7S,7aR)-5-(hydroxymethyl)-2-methoxy-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
• 别名: 1,2-O-(1-Methoxyethylidene)-α-D-galactopyranose; α-D-Galactopyranose 1,2-(Methyl Orthoacetate)

登记号

• CAS号: 138196-19-7
• PubChem SID: 162263673
• PubChem CID: 71317025

理论计算性质

• Acid pKa: 12.703152
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.90129226
• LogD (pH = 7.4): -0.90129435
• Log P: -0.9012922
• 摩尔折射率: 49.5892 cm^3
• 极化性: 20.772585 Å^3
• 极化表面积: 97.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Light Yellow Crystals
• 熔点: 90-92°C