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

• ChemBase编号: 187598
• 分子式: C13H22O6
• 平均质量: 274.31018
• 单一同位素质量: 274.14163842
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C13H22O6/c1-12(2)15-6-7(17-12)8-9(14-5)10-11(16-8)19-13(3,4)18-10/h7-11H,6H2,1-5H3/t7?,8-,9+,10-,11-/m1/s1
• InChIKey: GPNUVPVTXHBPJI-OXKBGPBOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,5R,6S,6aR)-6-methoxy-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-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

登记号

• PubChem SID: 164243508
• PubChem CID: 12874879

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1154366
• LogD (pH = 7.4): 1.1154366
• Log P: 1.1154366
• 摩尔折射率: 65.0886 cm^3
• 极化性: 26.76651 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds