ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate

• ChemBase编号: 295554
• 分子式: C52H68O8
• 平均质量: 821.09152
• 单一同位素质量: 820.49141914
• SMILES: CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1O)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)O)cc(c1)C(C)(C)C)OCC(=O)OCC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C52H68O8/c1-15-57-43(53)29-59-47-35-17-31-21-39(49(3,4)5)23-33(45(31)55)19-37-27-42(52(12,13)14)28-38(48(37)60-30-44(54)58-16-2)20-34-24-40(50(6,7)8)22-32(46(34)56)18-36(47)26-41(25-35)51(9,10)11/h21-28,55-56H,15-20,29-30H2,1-14H3
• InChIKey: RCVLXPWJVXHCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxypentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate
• 别名: O(1),O(3)-双(乙酸基甲基)对叔丁基杯芳烃; O(1),O(3)-Bis(carbethoxymethyl)-p-tert-butylcalix[4]arene; O(1),O(3)-Bis(ethoxycarbonylmethyl)-p-tert-butylcalix[4]arene

登记号

• CAS号: 97600-49-2
• MDL号: MFCD00798575
• PubChem SID: 180681085
• PubChem CID: 10887342

理论计算性质

• Acid pKa: 10.027464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 13.586286
• LogD (pH = 7.4): 13.58528
• Log P: 13.586299
• 摩尔折射率: 241.7052 cm^3
• 极化性: 93.41055 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 182-184°C

安全信息

• TSCA收录: 否