7-(benzyloxy)-1-{[7-(benzyloxy)-2-hydroxy-1-naphthyl]methyl}-2-naphthol | 1203455-63-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 7-(benzyloxy)-1-{[7-(benzyloxy)-2-hydroxy-1-naphthyl]methyl}-2-naphthol
• 英文别名: 1-[(2-Hydroxy-7-phenylmethoxynaphthalen-1-yl)methyl]-7-phenylmethoxynaphthalen-2-ol
• CAS: 1203455-63-3
• 化学式: C₃₅H₂₈O₄
• 分子量: 512.605
• InChiKey: YJFKYXHCKHUJFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  乙酸乙烯酯 、 7-(benzyloxy)-1-{[7-(benzyloxy)-2-hydroxy-1-naphthyl]methyl}-2-naphthol 在 双(乙腈)氯化钯(II) 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以45%的产率得到2,14-bis(benzyloxy)-8-methyl-16H-dinaphtho[2,1-d:1,2-g][1,3]dioxocin
  参考文献：
  名称：

  A Novel Molecular Cleft Based on Dioxocin Ring, Part I: Synthesis and Conformational Analysis

  摘要：

  The Molecular cleft 1 using 8-methyl-16H-dinaplitho[2,1-d:1,2-g][1,3]dioxocin-2,14-diol as a spacer was synthesized. Density functional calculations at B3LYP/6-31G level of theory indicates that 8-methyl-16H-dinaphtho[2, 1-d: 1,2-g][1,3]dioxocin, the central part of 1, could be populated in two stable conformations, i.e. BC and DB with difference in total energy of 0.12 kcal/mol. H-1-NMR spectroscopy, based on geminal coupling constants, shows that DB form is the most populated conformation of 1 in solution.

  DOI：

  10.3987/com-09-11708
• 作为产物：
  描述：

  聚合甲醛 、 7-(苄氧基)-2-萘酚 在 sodium acetate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以70%的产率得到7-(benzyloxy)-1-{[7-(benzyloxy)-2-hydroxy-1-naphthyl]methyl}-2-naphthol
  参考文献：
  名称：

  A Novel Molecular Cleft Based on Dioxocin Ring, Part I: Synthesis and Conformational Analysis

  摘要：

  The Molecular cleft 1 using 8-methyl-16H-dinaplitho[2,1-d:1,2-g][1,3]dioxocin-2,14-diol as a spacer was synthesized. Density functional calculations at B3LYP/6-31G level of theory indicates that 8-methyl-16H-dinaphtho[2, 1-d: 1,2-g][1,3]dioxocin, the central part of 1, could be populated in two stable conformations, i.e. BC and DB with difference in total energy of 0.12 kcal/mol. H-1-NMR spectroscopy, based on geminal coupling constants, shows that DB form is the most populated conformation of 1 in solution.

  DOI：

  10.3987/com-09-11708