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

• ChemBase编号: 190207
• 分子式: C21H30O7
• 平均质量: 394.4587
• 单一同位素质量: 394.1991533
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCOc1ccc(cc1)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C21H30O7/c1-6-22-14-9-7-13(8-10-14)11-23-17-16(15-12-24-20(2,3)26-15)25-19-18(17)27-21(4,5)28-19/h7-10,15-19H,6,11-12H2,1-5H3/t15?,16-,17+,18-,19-/m1/s1
• InChIKey: AOWCCGTVGMHYSD-BMSWRWNDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246117
• PubChem CID: 16397457

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0390463
• LogD (pH = 7.4): 3.0390463
• Log P: 3.0390463
• 摩尔折射率: 100.913 cm^3
• 极化性: 40.647903 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 6
• 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