4-[(3aS,5R,6aR)-6-chloro-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

• ChemBase编号: 164173
• 分子式: C12H19ClO5
• 平均质量: 278.72926
• 单一同位素质量: 278.09210139
• SMILES: [C@H]1(C([C@H]2[C@@H](O1)OC(O2)(C)C)Cl)C1OC(OC1)(C)C
• Canonical SMILES: ClC1[C@H](O[C@@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C12H19ClO5/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10H,5H2,1-4H3/t6?,7?,8-,9+,10+/m1/s1
• InChIKey: VCDDIVCAQXJYLP-UHRRMTARSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,5R,6aR)-6-chloro-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
• IUPAC传统名: 4-[(3aS,5R,6aR)-6-chloro-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
• 别名: 3-Chloro-3-deoxy-1:2,5:6-diisopropylidene-D-glucopyranose

登记号

• PubChem SID: 162258308
• PubChem CID: 45038624

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8269019
• LogD (pH = 7.4): 1.8269019
• Log P: 1.8269019
• 摩尔折射率: 63.3884 cm^3
• 极化性: 26.100647 Å^3
• 极化表面积: 46.15 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: DMF; DMSO; Methanol
• 外观: Colourless Oil