2-Pentenoic acid,3-methyl-,(1R,3aS,5S,7R,7aR)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, (2E)-rel- | 126453-63-2
2-Pentenoic acid,3-methyl-,(1R,3aS,5S,7R,7aR)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, (2E)-rel-
126453-63-2
C23H34O5
390.51306
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2-Pentenoic acid,3-methyl-,(1R,3aS,5S,7R,7aR)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, (2E)-rel-结构式
名称和标识符
InChIKey |
CFUPNMDNSQIWBB-KFPDAXTKSA-N |
Inchi |
InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18-,20+,22+,23?/m1/s1 |
SMILES |
CC/C(=C/C(O[C@H]1C[C@H](C(C)C)C2[C@H](C(C[C@@H]2C1=C)=O)C(OC(=O)C)C)=O)/C |
别名信息
- 英文别名 -
- 2-Pentenoic acid,3-methyl-,(1R,3aS,5S,7R,7aR)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, (2E)-rel-
- [(1S,3aS,5S,7R,7aR)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
- 2-Pentenoic acid,3-methyl-,(1R,3aS,5S,7R,7aR)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene...
- 2-Pentenoic acid,3-methyl-,(1R,3aS,5S,7R,7aR)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-ind
- farfaratin
- [(1S,3aS,5S,7R,7aR)-1-(1-acetoxyethyl)-7-isopropyl-4-methylene-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
- Farfaratin
- 126453-63-2
物化性质
实验特性
折射率 |
1.501 |
沸点 |
471.3°C at 760 mmHg |
闪点 |
200.7°C |
密度 |
1.07 |
计算特性
精确分子量 |
390.240624 |
氢键供体数量 |
0 |
氢键受体数量 |
5 |
可旋转化学键数量 |
8 |
同位素质量 |
390.240624 |
重原子数量 |
28 |
复杂度 |
675 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
5 |
不确定原子立构中心数量 |
1 |
确定化学键立构中心数量 |
1 |
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) |
4.1 |
互变异构体数量 |
3 |
表面电荷 |
0 |
拓扑分子极性表面积 |
69.7 |
2-Pentenoic acid,3-methyl-,(1R,3aS,5S,7R,7aR)-1-[(1S)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-ylester, (2E)-rel-推荐生产厂家