9GF
概要
| 表記: | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol |
| 組成式: | C24 H40 O3 |
| 電荷: | 0 |
| 化学式量: | 376.573 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 | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol |
| OpenEye OEToolkits | 2.0.6 | 5-(2-methyloctan-2-yl)-2-[(1~{R},2~{R},5~{R})-5-oxidanyl-2-(3-oxidanylpropyl)cyclohexyl]phenol |
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 | CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O |
| InChI | InChI | 1.03 | InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | YNZFFALZMRAPHQ-SYYKKAFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 |
| SMILES | CACTVS | 3.385 | CCCCCCC(C)(C)c1ccc([CH]2C[CH](O)CC[CH]2CCCO)c(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCC(C)(C)c1ccc(c(c1)O)[C@@H]2C[C@@H](CC[C@H]2CCCO)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCC(C)(C)c1ccc(c(c1)O)C2CC(CCC2CCCO)O |
