(6R,12R,18R)-(-)-6,12,18-trimethyl-1,7,3-trioxacyclooctadecane-2,8,14-trione | 428816-96-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酯类和类似物
• 英文名称: (6R,12R,18R)-(-)-6,12,18-trimethyl-1,7,3-trioxacyclooctadecane-2,8,14-trione
• 英文别名: (6R,12R,18R)-6,12,18-trimethyl-1,7,13-trioxacyclooctadecane-2,8,14-trione
• CAS: 428816-96-0
• 化学式: C₁₈H₃₀O₆
• 分子量: 342.433
• InChiKey: AXRCIBVKAKIGKI-RBSFLKMASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (6R,12R,18R)-(-)-6,12,18-trimethyl-1,7,3-trioxacyclooctadecane-2,8,14-trione 生成 (R)-6-甲基四氢吡喃-2-酮
  参考文献：
  名称：

  TFA-catalyzed trimerization of R -(+)-6-methyl-tetrahydro-pyran-2-one

  摘要：

  The enantiomerically pure (greater than or equal to98% ec) title compound R-(+)-6-methyl-tetrahydro-pyran-2-one (R)-1 in the presence of traces of trifluoroacetic acid (TFA) converts into an equilibrium Mixture with its trimer 4 [(R)-1:4=20:80] corresponding to a DeltaGcongruent to-0.8 kcal mol(-1). The transformation can be followed by H-1 and C-13 NMR spectroscopy. The structure of 4 was established by chemical correlation with (R)-1 and its molecular weight determined via its colligative properties. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)02281-x
• 作为产物：
  描述：

  (R)-6-甲基四氢吡喃-2-酮 生成 (6R,12R,18R)-(-)-6,12,18-trimethyl-1,7,3-trioxacyclooctadecane-2,8,14-trione
  参考文献：
  名称：

  TFA-catalyzed trimerization of R -(+)-6-methyl-tetrahydro-pyran-2-one

  摘要：

  The enantiomerically pure (greater than or equal to98% ec) title compound R-(+)-6-methyl-tetrahydro-pyran-2-one (R)-1 in the presence of traces of trifluoroacetic acid (TFA) converts into an equilibrium Mixture with its trimer 4 [(R)-1:4=20:80] corresponding to a DeltaGcongruent to-0.8 kcal mol(-1). The transformation can be followed by H-1 and C-13 NMR spectroscopy. The structure of 4 was established by chemical correlation with (R)-1 and its molecular weight determined via its colligative properties. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)02281-x

文献信息

• TFA-catalyzed trimerization of R -(+)-6-methyl-tetrahydro-pyran-2-one
  作者：Fabio Fazio、Manfred P. Schneider

  DOI：10.1016/s0040-4039(01)02281-x

  日期：2002.1

  The enantiomerically pure (greater than or equal to98% ec) title compound R-(+)-6-methyl-tetrahydro-pyran-2-one (R)-1 in the presence of traces of trifluoroacetic acid (TFA) converts into an equilibrium Mixture with its trimer 4 [(R)-1:4=20:80] corresponding to a DeltaGcongruent to-0.8 kcal mol(-1). The transformation can be followed by H-1 and C-13 NMR spectroscopy. The structure of 4 was established by chemical correlation with (R)-1 and its molecular weight determined via its colligative properties. (C) 2002 Elsevier Science Ltd. All rights reserved.