2HN
概要
| 表記: | (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid |
| 別名: | (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid |
| 組成式: | C14 H11 F5 O6 |
| 電荷: | 0 |
| 化学式量: | 370.226 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1R,2S,4S,5R)-1,4,5-trihydroxy-3-oxo-2-(pentafluorobenzyl)cyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2S,4S,5R)-1,4,5-tris(oxidanyl)-3-oxidanylidene-2-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl]cyclohexane-1-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F |
| InChI | InChI | 1.03 | InChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | ZNZHQTVBMHBUCF-GLOYCNQYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@](O)([C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[C](O)([CH](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1C(C(C(=O)C(C1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O |
