69056-12-8 (((2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]propanoic acid)

快速询单

结构式：

(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]propanoic acidMOL文件

CAS号：

69056-12-8

英文名称：

(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]propanoic acid

分子式：

C₁₀H₁₆O₄

分子量：

200.231643676758

(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]propanoic acid(69056-12-8)名称与标识符

名称

英文别名：

(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]propanoic acid;(+)-Prelog-Djerassi lactonic acid;Prelog-Djerassi Lactone;(R)-2-[(3R,5S,6S)-3,5-Dimethyltetrahydro-2-oxo-2H-pyran-6-yl]propionic acid;Prelog-djerassi lactonic acid, (+)-;UNII-A3VM4B9LHK;H-PYRAN-2-ACETIC ACID, TETRAHYDRO-.ALPHA.,3,5-TRIMETHYL-6-OXO-, (.ALPHA.R,2S,3S,5R)-;69056-12-8;(.ALPHA.R,2S,3S,5R)-TETRAHYDRO-.ALPHA.,3,5-TRIMETHYL-6-OXO-2H-PYRAN-2-ACETIC ACID;(alphaR,2S,3S,5R)-Tetrahydro-alpha,3,5-trimethyl-6-oxo-2H-pyran-2-acetic acid;Prelog-djerassi lactone [MI];A3VM4B9LHK;H-Pyran-2-acetic acid, tetrahydro-alpha,3,5-trimethyl-6-oxo-, (alphaR,2S,3S,5R)-;

标识符

InChIKey：

BPPNRVIGLJVOCW-OSMVPFSASA-N

Inchi：

1S/C10H16O4/c1-5-4-6(2)10(13)14-8(5)7(3)9(11)12/h5-8H,4H2,1-3H3,(H,11,12)/t5-,6+,7+,8-/m0/s1

SMILES：

O1C([C@H](C)C[C@H](C)[C@H]1[C@H](C(=O)O)C)=O

(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]propanoic acid(69056-12-8)物化性质

实验特性

PSA : 63.6
熔点 : 124-125°
比旋光度 : D +33° (c = 0.797 in CHCl3)

计算特性

精确分子量 : 200.10488
氢键供体数量 : 1
氢键受体数量 : 4
可旋转化学键数量 : 2
同位素质量 : 200.10485899g/mol
重原子数量 : 14
复杂度 : 249
同位素原子数量 : 0
确定原子立构中心数量 : 4
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.7
拓扑分子极性表面积 : 63.6Å²

(2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]propanoic acid(69056-12-8)相关文献

1. Stereocontrol in organic synthesis using silicon-containing compounds. A synthesis of the (±)-Prelog–Djerassi lactone
Hak-Fun Chow,Ian Fleming J. Chem. Soc. Perkin Trans. 1 1998 2651
2. 1H chemical shift differences of Prelog–Djerassi lactone derivatives: DFT and NMR conformational studies
Túlio J. Aímola,Dimas J. P. Lima,Luiz C. Dias,Cláudio F. Tormena,Marco A. B. Ferreira Org. Biomol. Chem. 2015 13 2140
3. A synthesis of the (+)-Prelog–Djerassi lactone
Anthony J. Pearson,Yen-Shi Lai J. Chem. Soc. Chem. Commun. 1988 442
4. Unprecedented stability of δ-lactones with axial substituents rather than equatorial ones; comparison with the Prelog–Djerassi lactone derivative
Yoshiki Morimoto,Atsushi Mikami,Haruhisa Shirahama J. Chem. Soc. Chem. Commun. 1991 1376
5. An approach to the total synthesis of the Prelog–Djerassi lactone
Keith Jones,William W. Wood J. Chem. Soc. Perkin Trans. 1 1987 537
6. A facile chiral synthesis of (+)-Prelog–Djerassi lactonic acid methyl ester using five-membered heterocyclic chiral reagents
Yoshimitsu Nagao,Takehisa Inoue,Keiji Hashimoto,Yuichi Hagiwara,Masahito Ochiai,Eiichi Fujita J. Chem. Soc. Chem. Commun. 1985 1419
7. Index pages
J. Chem. Soc. Perkin Trans. 1 1987 A003
8. Macrocyclic microbial metabolites
R. C. F. Jones Nat. Prod. Rep. 1984 1 87
9. Subject index, 1985
J. Chem. Soc. Chem. Commun. 1985 S1
10. Chapter 5. Aliphatic compounds. Part (ii) Other aliphatic compounds
P. F. Gordon Annu. Rep. Prog. Chem. Sect. B: Org. Chem. 1986 83 99

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