spiro[2H-(7-methylbenzo)[f]-3,4-dihydro-1,5-dioxepine-3,2'-indan]

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: spiro[2H-(7-methylbenzo)[f]-3,4-dihydro-1,5-dioxepine-3,2'-indan]
• 英文别名: 7'-Methylspiro[1,3-dihydroindene-2,3'-2,4-dihydro-1,5-benzodioxepine]
• 化学式: C₁₈H₁₈O₂
• 分子量: 266.34
• InChiKey: SEGOCMYOIJERSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  bistosylate of 2,2-bis(hydroxymethyl)-indan 、 3,4-二羟基甲苯 在 sodium 作用下， 以 乙二醇乙醚 为溶剂， 反应 80.0h， 以11%的产率得到spiro[2H-(7-methylbenzo)[f]-3,4-dihydro-1,5-dioxepine-3,2'-indan]
  参考文献：
  名称：

  The structure of substituted spirans derived from benzo-1,5-dithiepine and benzo-1,5-dioxepine systems. Ring-reversal isomers

  摘要：

  Structural studies of newly synthesized substituted spirans, derived from methyl- and tert-butylbenzenes, containing either 1,5-dioxepine or 1,5-dithiepine system are reported. Crystal structures of two representative compounds were determined by X-ray diffraction. One of spirans containing 1,5-benzodithiepine appears in two isomeric forms equivalent by inversion of both spirorings. Energy calculations were carried out to find the preferred conformations. For spiran with sulfur atoms, the minimum-energy conformation is virtually identical with that in the solid state, whereas for the 1,5-dioxepine system they are different. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2003.09.011

文献信息

• The structure of substituted spirans derived from benzo-1,5-dithiepine and benzo-1,5-dioxepine systems. Ring-reversal isomers
  作者：Janusz Jamrozik、Grażyna Żak、Jacek Grochowski、Michał Markiewicz、Paweł Serda

  DOI：10.1016/j.molstruc.2003.09.011

  日期：2004.1

  Structural studies of newly synthesized substituted spirans, derived from methyl- and tert-butylbenzenes, containing either 1,5-dioxepine or 1,5-dithiepine system are reported. Crystal structures of two representative compounds were determined by X-ray diffraction. One of spirans containing 1,5-benzodithiepine appears in two isomeric forms equivalent by inversion of both spirorings. Energy calculations were carried out to find the preferred conformations. For spiran with sulfur atoms, the minimum-energy conformation is virtually identical with that in the solid state, whereas for the 1,5-dioxepine system they are different. (C) 2003 Elsevier B.V. All rights reserved.