5CQ
概要
| 表記: | (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol |
| 組成式: | C17 H24 O2 |
| 電荷: | 0 |
| 化学式量: | 260.371 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 | (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol |
| OpenEye OEToolkits | 1.9.2 | (1S,3aR,5S,7aS)-7a-methyl-5-(2-methyl-4-oxidanyl-phenyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-ol |
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 | c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)C |
| InChI | InChI | 1.03 | InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12-,13+,16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | ZTEAIIVUHZBCFL-RMHZUWNSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2 |
| SMILES | CACTVS | 3.385 | Cc1cc(O)ccc1[CH]2CC[C]3(C)[CH](O)CC[CH]3C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]3O)C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1C2CCC3(C(C2)CCC3O)C)O |
