ethyl (2R,3S)-3-formyl-2-methylheptanoate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl (2R,3S)-3-formyl-2-methylheptanoate
• 化学式: C₁₁H₂₀O₃
• 分子量: 200.27
• InChiKey: KTOGVSNHOCSMJN-NXEZZACHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• Organocatalysts and Methods of Use in Chemical Synthesis
  申请人：Wang Wie

  公开号：US20070244328A1

  公开（公告）日：2007-10-18

  The present invention pertains generally to compositions comprising organocatalysts that facilitate stereo-selective reactions and the method of their synthesis and use. Particularly, the invention relates to metal-free organocatalysts for facilitation of stereo-selective reactions, and the method of their synthesis and use. These compounds have the structure of the Formulas (I) and (II). Where X is independently selected from CH 2 , N—R a , O, S or C═O; Y is CH 2 , N—R a , O, S or C═O, with the proviso that at least one of X or Y is CH 2 , and preferably both of X and Y are CH 2 ; R a is H, an optionally substituted C 1 -C 12 alkyl, preferably an optionally substituted C 1 -C 6 alkyl including a C 3 -C 6 cyclic alkyl group, or an optionally substituted aryl group, preferably an optionally substituted phenyl group; R b is H, an optionally substituted C 1 -C 12 alkyl, preferably an optionally substituted C 1 -C 6 acyclic or a a C 3 -C 6 cyclic alkyl group, CIIO, N(Me)O, CO(S)R a or the group of Formula (III). Where R c and R d are each independently H, F, Cl, an optionally substituted C 1 -C 20 alkyl, preferably an optionally substituted C 1 -C 12 alkyl, more preferably a C 1 -C 6 alkyl, and an optionally substituted aryl group, or together R c and R d form an optionally substituted carbocyclic or optionally substituted heterocyclic ring; R 1 is OH, OR, NR′R″, NHC(═O)R, NHSO 2 R; R 2 is H, F, Cl, an optionally substituted C 1 -C 20 alkyl, preferably an optionally substituted C 1 C 6 alkyl, an optionally substituted aryl group or a ═O group (which establishes a carbonyl group with the carbon to which ═O is attached; R 3 is H, OH, F, Cl, Br, I, Cl, an optionally substituted C 1 -C 20 alkyl, alkenyl or alkynyl (“hydrocarbyl”) group, preferably an optionally substituted C 1 -C 6 alkyl, or an optionally substituted aryl, such that the carbon to which R 3 is attached has an R or S configuration; R is II, an optionally substituted C 1 -C 20 alkyl, preferably an optionally substituted C 1 -C 6 alkyl, or an optionally substituted aryl group, R′ and R″ are each independently H, an optionally substituted C 1 -C 20 alkyl group, preferably an optionally substituted C 1 -C 6 alkyl, or an optionally substituted aryl group; or together R′ and R″ form an optionally substituted heterocyclic, preferably a 4 to 7 membered optionally substituted heterocyclic group or an optionally substituted heteroaryl ring with the nitrogen to which R′ and R″ are attached; and wherein said compound is free from a metal catalyst.

  本发明涉及一种包含有机催化剂的组合物，该组合物促进立体选择性反应及其合成和使用的方法。特别地，本发明涉及无金属有机催化剂，以促进立体选择性反应，以及其合成和使用的方法。这些化合物具有公式（I）和（II）的结构。其中，X独立地选自CH2、N—Ra、O、S或C═O；Y为 、N—Ra、O、S或C═O，但至少X或Y中的一个为 ，最好是X和Y都为 ；Ra为H、可选取代的C1-C12烷基，最好是可选取代的C1-C6烷基，包括C3-C6环烷基，或可选取代的芳基，最好是可选取代的苯基；Rb为H、可选取代的C1-C12烷基，最好是可选取代的C1-C6非环烷基或C3-C6环烷基，CIIO、N(Me)O、CO(S)Ra或公式（III）的基团。其中，Rc和Rd各自独立地为H、F、Cl、可选取代的C1-C20烷基，最好是可选取代的C1-C12烷基，更好是C1-C6烷基，以及可选取代的芳基，或者Rc和Rd一起形成可选取代的碳环或可选取代的杂环；R1为OH、OR、NR′R″、NHC(═O)R、NHSO2R；R2为H、F、Cl、可选取代的C1-C20烷基，最好是可选取代的C1-C6烷基、可选取代的芳基或═O基团（与═O相连的碳原子上形成羰基基团）；R3为H、OH、F、Cl、Br、I、Cl、可选取代的C1-C20烷基、烯基或炔基（“烃基”）团，最好是可选取代的C1-C6烷基，或可选取代的芳基，使得R3连接的碳原子具有R或S构型；R为II、可选取代的C1-C20烷基，最好是可选取代的C1-C6烷基，或可选取代的芳基团，R′和R″各自独立地为H、可选取代的C1-C20烷基团，最好是可选取代的C1-C6烷基，或可选取代的芳基团；或者R′和R″一起形成可选取代的杂环，最好是4到7个成员的可选取代的杂环基团或与R′和R″连接的氮原子一起形成可选取代的杂环芳基环；其中所述化合物不含金属催化剂。
• US7968734B2
  申请人：——

  公开号：US7968734B2

  公开（公告）日：2011-06-28