1-[(3aR,5R,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl acetate

• ChemBase编号: 190193
• 分子式: C14H22O10S
• 平均质量: 382.38348
• 单一同位素质量: 382.0933679
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OC(=O)C)C(OC(=O)C)COS(=O)(=O)C)OC(O2)(C)C
• Canonical SMILES: CC(=O)OC([C@H]1O[C@H]2[C@@H]([C@H]1OC(=O)C)OC(O2)(C)C)COS(=O)(=O)C
• InChI: InChI=1S/C14H22O10S/c1-7(15)20-9(6-19-25(5,17)18)10-11(21-8(2)16)12-13(22-10)24-14(3,4)23-12/h9-13H,6H2,1-5H3/t9?,10-,11+,12-,13-/m1/s1
• InChIKey: GACYQHCHYHMTIS-ZLOUSURVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5R,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl acetate
• IUPAC传统名: 1-[(3aR,5R,6S,6aR)-6-(acetyloxy)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(methanesulfonyloxy)ethyl acetate

登记号

• PubChem SID: 164246103
• PubChem CID: 16397453

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.41169956
• LogD (pH = 7.4): -0.41169956
• Log P: -0.41169956
• 摩尔折射率: 79.1859 cm^3
• 极化性: 33.933243 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds