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

• ChemBase编号: 187452
• 分子式: C16H28O6
• 平均质量: 316.38992
• 单一同位素质量: 316.18858862
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C16H28O6/c1-6-7-8-17-12-11(10-9-18-15(2,3)20-10)19-14-13(12)21-16(4,5)22-14/h10-14H,6-9H2,1-5H3/t10?,11-,12+,13-,14-/m1/s1
• InChIKey: KNYPSITXAJZDKY-ZLMOABSSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243362
• PubChem CID: 16396826

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4393356
• LogD (pH = 7.4): 2.4393356
• Log P: 2.4393356
• 摩尔折射率: 78.9622 cm^3
• 极化性: 32.244644 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds