5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene

• ChemBase编号: 75050
• 分子式: C27H30O6
• 平均质量: 450.5235
• 单一同位素质量: 450.20423868
• SMILES: O(c1c(cc2c(c1)Cc1c(cc(c(c1)OC)OC)Cc1cc(c(cc1C2)OC)OC)OC)C
• Canonical SMILES: COc1cc2Cc3cc(OC)c(cc3Cc3c(Cc2cc1OC)cc(OC)c(c3)OC)OC
• InChI: InChI=1S/C27H30O6/c1-28-22-10-16-7-18-12-24(30-3)26(32-5)14-20(18)9-21-15-27(33-6)25(31-4)13-19(21)8-17(16)11-23(22)29-2/h10-15H,7-9H2,1-6H3
• InChIKey: YECHEDVCXXVLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
• IUPAC传统名: 5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
• 别名: Cyclotriveratrylene

登记号

• CAS号: 1180-60-5
• MDL号: MFCD00054477
• PubChem SID: 162039968
• PubChem CID: 273730

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.3293543
• LogD (pH = 7.4): 5.3293543
• Log P: 5.3293543
• 摩尔折射率: 127.9908 cm^3
• 极化性: 49.181087 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false