5CJ
Summary
| Name: | (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol |
| Formula: | C16 H19 F3 O2 |
| Formal charge: | 0 |
| Formula weight: | 300.316 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol |
| OpenEye OEToolkits | 1.9.2 | (1S,3aR,5S,7aS)-7a-methyl-5-[2,3,5-tris(fluoranyl)-4-oxidanyl-phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC32CCC(c1cc(c(O)c(F)c1F)F)CC3CCC2O |
| InChI | InChI | 1.03 | InChI=1S/C16H19F3O2/c1-16-5-4-8(6-9(16)2-3-12(16)20)10-7-11(17)15(21)14(19)13(10)18/h7-9,12,20-21H,2-6H2,1H3/t8-,9+,12-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | YBEWPYOAFFTAGI-YFESCLGYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(F)c(O)c(F)c3F |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](C[CH]1CC[CH]2O)c3cc(F)c(O)c(F)c3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(c(c(c3F)F)O)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC12CCC(CC1CCC2O)c3cc(c(c(c3F)F)O)F |
