ethyl 2-{[5,11,17,23-tetra-tert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dimethoxypentacyclo[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: 295556
• 分子式: C54H72O8
• 平均质量: 849.14468
• 单一同位素质量: 848.52271926
• SMILES: CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1OC)Cc1cc(cc(c1OCC(=O)OCC)Cc1cc(cc(c1OC)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1OC)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)OC)cc(c1)C(C)(C)C)OCC(=O)OCC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C54H72O8/c1-17-59-45(55)31-61-49-37-19-33-23-41(51(3,4)5)25-35(47(33)57-15)21-39-29-44(54(12,13)14)30-40(50(39)62-32-46(56)60-18-2)22-36-26-42(52(6,7)8)24-34(48(36)58-16)20-38(49)28-43(27-37)53(9,10)11/h23-30H,17-22,31-32H2,1-16H3
• InChIKey: YKBOZEHACZIDBO-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-dimethoxypentacyclo[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-dimethoxypentacyclo[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)-O(2),O(4)-二甲基对叔丁基杯芳烃; O(1),O(3)-Bis(carbethoxymethyl)-O(2),O(4)-dimethyl-p-tert-butylcalix[4]arene; O(1),O(3)-Bis(ethoxycarbonylmethyl)-O(2),O(4)-dimethyl-p-tert-butylcalix[4]arene

登记号

• CAS号: 149775-71-3
• MDL号: MFCD00798577
• PubChem SID: 180681087
• PubChem CID: 73995054

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 13.878087
• LogD (pH = 7.4): 13.878087
• Log P: 13.878087
• 摩尔折射率: 250.6698 cm^3
• 极化性: 97.242744 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 162-164°C

安全信息

• TSCA收录: 否