5CK
Summary
| Name: | (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol |
| Formula: | C16 H20 F2 O2 |
| Formal charge: | 0 |
| Formula weight: | 282.326 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol |
| OpenEye OEToolkits | 1.9.2 | (1S,3aR,5S,7aS)-5-[2,3-bis(fluoranyl)-4-oxidanyl-phenyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1C(CCC2(C1CCC2O)C)c3ccc(O)c(F)c3F |
| InChI | InChI | 1.03 | InChI=1S/C16H20F2O2/c1-16-7-6-9(8-10(16)2-5-13(16)20)11-3-4-12(19)15(18)14(11)17/h3-4,9-10,13,19-20H,2,5-8H2,1H3/t9-,10+,13-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | FMZIZJJWAWAKON-SKILGCBUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)c(F)c3F |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)c(F)c3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(c(c3F)F)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC12CCC(CC1CCC2O)c3ccc(c(c3F)F)O |
