8,8-dimethyl-16H-dinaphtho[2,1-d::1,2-g][1,3,2]dioxasilocine | 122712-55-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 8,8-dimethyl-16H-dinaphtho[2,1-d::1,2-g][1,3,2]dioxasilocine
• 英文别名: 14,14-dimethyl-13,15-dioxa-14-silapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
• CAS: 122712-55-4
• 化学式: C₂₃H₂₀O₂Si
• 分子量: 356.496
• InChiKey: AQHDXARIAYCBFL-UHFFFAOYSA-N

物化性质

• 熔点：
  136-137 °C(Solv: hexane (110-54-3); benzene (71-43-2))
• 沸点：
  488.8±38.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.06
• 重原子数：
  26.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1,1-亚甲基-2-萘酚 、 二氯二甲基硅烷 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 8,8-dimethyl-16H-dinaphtho[2,1-d::1,2-g][1,3,2]dioxasilocine
  参考文献：
  名称：

  SYNTHESIS AND CONFORMATIONAL ANALYSIS OF 16H-DINAPHTHO AND 12 H-DIBENZO [D,G][1,3,2]DIOXASILOCINE

  摘要：

  The conformation of the heterocyclic eight-membered ring in 16H-dinaphtho and 12H-dibenzo [d,g][1,3,2]dioxasilocine was investigated in solution by H-1 NMR spectroscopy. The barrier to ring inversion in the 16H-dinaphtho compound 3a was found to be 8.6 +/- 0.2 Kcal/mol and for the 12 H-dibenzo compound 4a, 8 +/- 0.2 Kcal/mol. Molecular mechanics calculations show three energy minima conformations for both compounds, boat chair(BC), twist boat(TB) and twist boat boat(TBB). Twist boat form is estimated to be the global minimum for the dibenzo compounds while TBB is the global conformation of the dinaphtho compounds. The result of molecular mechanics calculations are supported by analysis of the H-1-NMR spectra.

  DOI：

  10.1080/10426500008043664

文献信息

• ARBUZOV, B. A.;KLOCHKOV, V. V.;EGOROVA, L. V.;ILYASOV, K. A.;ARSHINOVA, R+, DOKL. AN CCCP, 305,(1989) N, S. 102-105
  作者：ARBUZOV, B. A.、KLOCHKOV, V. V.、EGOROVA, L. V.、ILYASOV, K. A.、ARSHINOVA, R+

  DOI：——

  日期：——