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

• ChemBase编号: 186975
• 分子式: C18H32O6
• 平均质量: 344.44308
• 单一同位素质量: 344.21988874
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCCCO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C18H32O6/c1-6-7-8-9-10-19-14-13(12-11-20-17(2,3)22-12)21-16-15(14)23-18(4,5)24-16/h12-16H,6-11H2,1-5H3/t12?,13-,14+,15-,16-/m1/s1
• InChIKey: COZDDHQFZCZBQU-WFDRTZIDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242885
• PubChem CID: 16396706

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3284729
• LogD (pH = 7.4): 3.3284729
• Log P: 3.3284729
• 摩尔折射率: 88.1642 cm^3
• 极化性: 35.905666 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 7
• 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