(1S,2R,6S,7R,9S)-7-(2-chloroethoxy)-4,12-diethenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^{2,6}]tridecane

• ChemBase编号: 82022
• 分子式: C14H19ClO6
• 平均质量: 318.75006
• 单一同位素质量: 318.08701601
• SMILES: O1[C@@H]2[C@@H]([C@@H]3[C@@H]([C@@H]1OCCCl)OC(O3)C=C)OC(OC2)C=C
• Canonical SMILES: ClCCO[C@@H]1O[C@H]2COC(O[C@@H]2[C@@H]2[C@@H]1OC(O2)C=C)C=C
• InChI: InChI=1S/C14H19ClO6/c1-3-9-17-7-8-11(19-9)12-13(21-10(4-2)20-12)14(18-8)16-6-5-15/h3-4,8-14H,1-2,5-7H2/t8-,9?,10?,11-,12+,13-,14+/m0/s1
• InChIKey: GCERILMWXXKMLZ-FUZVHBEHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6S,7R,9S)-7-(2-chloroethoxy)-4,12-diethenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^{2,6}]tridecane
• IUPAC传统名: (1S,2R,6S,7R,9S)-7-(2-chloroethoxy)-4,12-diethenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^{2,6}]tridecane
• 别名: 4-(2-chloroethoxy)-2,8-divinylperhydro[1,3]dioxolo[4',5':4,5]pyrano[3,2-d][1,3]dioxine

登记号

• MDL号: MFCD00830471
• PubChem SID: 162069141
• PubChem CID: 71299460

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.718789
• LogD (pH = 7.4): 2.718789
• Log P: 2.718789
• 摩尔折射率: 72.8853 cm^3
• 极化性: 29.987316 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