2,6-bis-(7-hydroxy-2,5-dioxaheptyl)-1,4-dimethoxybenzene | 113858-79-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,6-bis-(7-hydroxy-2,5-dioxaheptyl)-1,4-dimethoxybenzene
• CAS: 113858-79-0
• 化学式: C₁₈H₃₀O₈
• 分子量: 374.431
• InChiKey: INQOZEZKPVVKEP-UHFFFAOYSA-N

物化性质

• 沸点：
  522.8±45.0 °C(predicted)
• 密度：
  1.160±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.75
• 重原子数：
  26.0
• 可旋转键数：
  16.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  95.84
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2,6-bis-(7-hydroxy-2,5-dioxaheptyl)-1,4-dimethoxybenzene 在 ammonium cerium(IV) nitrate 、 sodium hydride 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 生成 13,30-Dioxo-3,6,9,17,20,23-hexaoxa-tricyclo[23.3.1.1^11,15]triaconta-1(28),11,14,25(29),26-pentaene-29-carboxylic acid methyl ester
  参考文献：
  名称：

  Synthesis, coloration, and crystal structure of the dibasic chromoacerand-piperazine 1:1 salt complex

  摘要：

  DOI：

  10.1021/ja00217a047
• 作为产物：
  描述：

  1,3-bis-bromomethyl-2,5-dimethoxy-benzene 、 二乙二醇 在 sodium hydroxide 作用下， 反应 2.0h， 以100%的产率得到2,6-bis-(7-hydroxy-2,5-dioxaheptyl)-1,4-dimethoxybenzene
  参考文献：
  名称：

  Enantioselective complexation of carbohydrate or crown ether hosts with organic ammonium ion guests detected by FAB mass spectrometry

  摘要：

  Enantioselective host-guest complexation has been demonstrated by FAB mass spectrometry. Among several carbohydrates, a modified beta-mannofuranoside 6b as well as chiral crown ethers 10 and 13, differentiates a chiral ammonium ion guest such as the (1-(1-naphthyl)ethyl)ammonium ion. The relative peak intensity (RPI) method has been applied to the evaluation of such diastereomcric complex ions where the peak intensity of the target host (M)-guest (A+) complex ion I((M+A)+) is compared to that of the internal standard host (R)-guest (A+) ion I((R+A)+): the RPI value = I((M+A)+)/I((R+A)+). The present enantioselectivity is characterized by the RPI ratio value I((M+A(R))+)/I((M+A(s))+) in the range 1.2-1.6 (1.0 +/- 0.1 nonenantioselectivity). The observed preference of the (R)-enantiomer guest is compatible with model examinations and related coloration results. With chiral crown ether 13, a close correspondence exists between the FABMS/RPI enantioselection and that of strictly related solution-phase energetics in association equilibria. The usefulness of the RPI method is also shown by comparison to the relevant equilibrium constants (NMR titration) in solution.

  DOI：

  10.1021/ja00069a041