2,7,12-trimethoxy-3,8,13-tri(methoxymethylthio)dihydro-5H-tribenzo[a,d,g]cyclononene | 1269659-18-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2,7,12-trimethoxy-3,8,13-tri(methoxymethylthio)dihydro-5H-tribenzo[a,d,g]cyclononene
• 英文别名: 5,12,19-Trimethoxy-6,13,20-tris(methoxymethylsulfanyl)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
• CAS: 1269659-18-8
• 化学式: C₃₀H₃₆O₆S₃
• 分子量: 588.81
• InChiKey: FMQNCWCIIBMFNS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  39
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  131
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  N,N-dimethyl-thiocarbamic acid O-(7,13-bis(N,N-dimethylthiocarbamoyloxy)-3,8,13-trimethoxy-10,15-dihydro-5H-tribenzo[a,d,g]cyclononen-2-yl) ester 在 lithium aluminium tetrahydride 、 sodium hydroxide 作用下， 以 四氢呋喃 、 二苯醚 、 二氯甲烷 、 水 为溶剂， 反应 42.0h， 生成 2,7,12-trimethoxy-3,8,13-tri(methoxymethylthio)dihydro-5H-tribenzo[a,d,g]cyclononene
  参考文献：
  名称：

  Sulfur-Incorporating Cyclotriveratrylene Analogues: The Synthesis of Cyclotrithioguaiacylene

  摘要：

  Cyclotriguaiacylene 1 is the universal precursor of cryptophanes, and represents an important intermediate for the preparation of functionalized cavitands of the cyclotriveratrylene family. Its thio analogue (cyclotrithioguaiacylene 3) was synthesized by two different routes, involving either the Newman-Kwart or the Pummerer rearrangement. The latter, performed starting from a trisulfoxide precursor, produced a purer compound in higher overall yield.

  DOI：

  10.1021/jo102324u

文献信息

• Sulfur-Incorporating Cyclotriveratrylene Analogues: The Synthesis of Cyclotrithioguaiacylene
  作者：Julien Sanseverino、Jean-Claude Chambron、Emmanuel Aubert、Enrique Espinosa

  DOI：10.1021/jo102324u

  日期：2011.3.18

  Cyclotriguaiacylene 1 is the universal precursor of cryptophanes, and represents an important intermediate for the preparation of functionalized cavitands of the cyclotriveratrylene family. Its thio analogue (cyclotrithioguaiacylene 3) was synthesized by two different routes, involving either the Newman-Kwart or the Pummerer rearrangement. The latter, performed starting from a trisulfoxide precursor, produced a purer compound in higher overall yield.