(17-methylene-¹³C)-[1,10-¹³C]-pentaspiro[4.0.2.0.4.0.2.0.4.1]doeicosane | 190729-12-5

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: (17-methylene-¹³C)-[1,10-¹³C]-pentaspiro[4.0.2.0.4.0.2.0.4.1]doeicosane
• CAS: 190729-12-5
• 化学式: C₂₃H₃₄
• 分子量: 313.49
• InChiKey: ZDSOEAVZWFVLEE-QKXBNAJVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  23.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  二碘甲烷 、 (17-methylene-¹³C)-[1,10-¹³C]-pentaspiro[4.0.2.0.4.0.2.0.4.1]doeicosane 在 银 、 锌 作用下， 以 乙醚 为溶剂， 以28%的产率得到[1,10,18-¹³C]-hexaspiro[2.0.4.0.2.0.4.0.2.0.4.0]tetracosane
  参考文献：
  名称：

  STERICALLY CROWDED CYCLOHEXANES-9. [1] SYNTHESIS, CONFORMATION AND DYNAMICS OF HEXASPIRO[2.0.4.0.2.0.4.0.2.0.4.0]TETRACOSANE

  摘要：

  The synthesis, conformation and dynamics of hexaspiro[2.0.4.0.2.0.4.0.2.0.4.O]tetracosane (3) are described. At room temperature in solution, 3 exists as 4:1 mixture of a rapidly interconverting twistboat conformation and a fixed chair conformation. The activation parameters for the chair-to-chair interconversion followed from a bandshape analysis of exchange broadened C-13 NMR spectra of [1,10,18-C-13]-3 as Delta H-# = 57.1 kJ/mol, Delta S-# = 35.4 J/mol.K, and Delta G(298)(#) = 67.6 kJ/mol. 3 is only the second case where a per(cyclo)alkylated cyclohexane populates a chair and a twistboat, and the first case where the twistboat predominates. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00289-5
• 作为产物：
  描述：

  Trispiro<4.1.4.1.4.1>octadecan-6,12,18-trione 在 potassium tert-butylate 、 银 、 锌 作用下， 以 乙醚 为溶剂， 反应 77.0h， 生成 (17-methylene-¹³C)-[1,10-¹³C]-pentaspiro[4.0.2.0.4.0.2.0.4.1]doeicosane
  参考文献：
  名称：

  STERICALLY CROWDED CYCLOHEXANES-9. [1] SYNTHESIS, CONFORMATION AND DYNAMICS OF HEXASPIRO[2.0.4.0.2.0.4.0.2.0.4.0]TETRACOSANE

  摘要：

  The synthesis, conformation and dynamics of hexaspiro[2.0.4.0.2.0.4.0.2.0.4.O]tetracosane (3) are described. At room temperature in solution, 3 exists as 4:1 mixture of a rapidly interconverting twistboat conformation and a fixed chair conformation. The activation parameters for the chair-to-chair interconversion followed from a bandshape analysis of exchange broadened C-13 NMR spectra of [1,10,18-C-13]-3 as Delta H-# = 57.1 kJ/mol, Delta S-# = 35.4 J/mol.K, and Delta G(298)(#) = 67.6 kJ/mol. 3 is only the second case where a per(cyclo)alkylated cyclohexane populates a chair and a twistboat, and the first case where the twistboat predominates. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00289-5