5-methoxyspiro[tetracyclo[8.8.1.0^3.8.0^12.17]nonadeca-3,5,7,12,14,16-hexene-19,2'-[1,3]dioxolane] | 7225-51-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5-methoxyspiro[tetracyclo[8.8.1.0^3.8.0^12.17]nonadeca-3,5,7,12,14,16-hexene-19,2'-[1,3]dioxolane]
• 英文别名: 3,4-(4-methoxybenzo):8,9-benzobicyclo[4.4.1]undeca-3,8-dien-11-one ethylene acetal；Agn-PC-0low37；5'-methoxyspiro[1,3-dioxolane-2,19'-tetracyclo[8.8.1.03,8.012,17]nonadeca-3(8),4,6,12,14,16-hexaene]
• CAS: 7225-51-6
• 化学式: C₂₂H₂₄O₃
• 分子量: 336.431
• InChiKey: GCSQQEJBOJONDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  27.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  乙二醇 、 3,4-(4-methoxybenzo):8,9-benzobicyclo[4.4.1]undeca-3,9-dien-11-one 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以68%的产率得到5-methoxyspiro[tetracyclo[8.8.1.0^3.8.0^12.17]nonadeca-3,5,7,12,14,16-hexene-19,2'-[1,3]dioxolane]
  参考文献：
  名称：

  3,4-(4-Methoxybenzo):8,9-benzobicyclo[4.4.1]undeca-3,8-dien-11-one ethylene acetal

  摘要：

  The title compound, 5-methoxyspiro[tetracyclo[8.8.1.0(3,8).0 (12,17)]nonadeca-3,5,7,12,14,16-hexene-19,2'-[1,3]dioxolane], C22H24O3, exhibits a twin-chair conformation with the aromatic rings overlying each other. Comparison of the dihedral angle between these two rings with those from previously reported [3.3]orthocyclophanes of this type suggests the presence of a weak attractive charge-transfer interaction between the two, different, stacked arenes.

  DOI：

  10.1107/s0108270102001816

文献信息

• 3,4-(4-Methoxybenzo):8,9-benzobicyclo[4.4.1]undeca-3,8-dien-11-one ethylene acetal
  作者：Xiaoming Liu、Colin A. Kilner、Malcolm A. Halcrow

  DOI：10.1107/s0108270102001816

  日期：2002.4.15

  The title compound, 5-methoxyspiro[tetracyclo[8.8.1.0(3,8).0 (12,17)]nonadeca-3,5,7,12,14,16-hexene-19,2'-[1,3]dioxolane], C22H24O3, exhibits a twin-chair conformation with the aromatic rings overlying each other. Comparison of the dihedral angle between these two rings with those from previously reported [3.3]orthocyclophanes of this type suggests the presence of a weak attractive charge-transfer interaction between the two, different, stacked arenes.