8V6
概要
| 表記: | (2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid |
| 組成式: | C25 H30 O4 |
| 電荷: | 0 |
| 化学式量: | 394.503 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | (2~{Z},4~{E})-3-methyl-5-[(1~{S},4~{S})-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic 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 |
| InChI | InChI | 1.03 | InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | WPPIXXDTHHCJMC-CRNWAGJPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)C#CCO[C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(O)=O)C(=C2)C |
| SMILES | CACTVS | 3.385 | Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)C#CCO[C@H]2CC([C@](C(=C2)C)(/C=C/C(=C\C(=O)O)/C)O)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)C#CCOC2CC(C(C(=C2)C)(C=CC(=CC(=O)O)C)O)(C)C |
