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

• ChemBase编号: 187277
• 分子式: C21H38O6
• 平均质量: 386.52282
• 单一同位素质量: 386.26683894
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCCCCCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCCCCCCO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C21H38O6/c1-6-7-8-9-10-11-12-13-22-17-16(15-14-23-20(2,3)25-15)24-19-18(17)26-21(4,5)27-19/h15-19H,6-14H2,1-5H3/t15?,16-,17+,18-,19-/m1/s1
• InChIKey: RBBZSIFZZRPZPJ-BMSWRWNDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243187
• PubChem CID: 16396780

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.662179
• LogD (pH = 7.4): 4.662179
• Log P: 4.662179
• 摩尔折射率: 101.9672 cm^3
• 极化性: 41.40656 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 10
• 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