2-Butenoic acid,2-methyl-,8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediylester, [1R-[1a(Z),3a,3ab,4b(Z),8b,8aa]]- (9CI) | 105594-05-6
2-Butenoic acid,2-methyl-,8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediylester, [1R-[1a(Z),3a,3ab,4b(Z),8b,8aa]]- (9CI)
105594-05-6
C27H40O7
476.6023
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2-Butenoic acid,2-methyl-,8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediylester, [1R-[1a(Z),3a,3ab,4b(Z),8b,8aa]]- (9CI)结构式
名称和标识符
InChIKey |
LGWYBXLHOBUUPU-CHVYORJYSA-N |
Inchi |
InChI=1S/C27H40O7/c1-10-17(6)24(29)33-20-12-16(5)13-21(32-19(8)28)26(9)22(34-25(30)18(7)11-2)14-27(31,15(3)4)23(20)26/h10-11,13,15,20-23,31H,12,14H2,1-9H3/b17-10+,18-11-/t20-,21+,22+,23+,26-,27-/m0/s1 |
SMILES |
C/C=C(/C(O[C@H]1CC(C)=C[C@@H](OC(=O)C)[C@]2([C@@H](C[C@@](C(C)C)(O)[C@H]12)OC(/C(=C\C)/C)=O)C)=O)\C |
别名信息
- 英文别名 -
- 2-Butenoic acid,2-methyl-,8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediylester, [1R-[1a(Z),3a,3ab,4b(Z),8b,8aa]]- (9CI)
- [(1R,3S,3aS,4S,8R,8aR)-8-acetyloxy-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (E)-2-methylbut-2-enoate
- 2-Butenoic acid,2-methyl-,8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediyl
- 2-Butenoic acid, 2-methyl-, 8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediyl ester, (1R-(1a(Z),3a,3abeta,4b(Z),8b,8aalpha))-
- 105594-05-6
物化性质
计算特性
精确分子量 |
476.27740361g/mol |
氢键供体数量 |
1 |
氢键受体数量 |
7 |
可旋转化学键数量 |
9 |
同位素质量 |
476.27740361g/mol |
重原子数量 |
34 |
复杂度 |
912 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
6 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
2 |
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) |
4.6 |
拓扑分子极性表面积 |
99.1Ų |
2-Butenoic acid,2-methyl-,8-(acetyloxy)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-1,4-azulenediylester, [1R-[1a(Z),3a,3ab,4b(Z),8b,8aa]]- (9CI)推荐生产厂家