KY3
Summary
| Name: | (1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid |
| Formula: | C13 H18 O4 S |
| Formal charge: | 0 |
| Formula weight: | 270.345 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},4~{S},5~{R})-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H18O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-5,8-11H,6-7H2,1-2H3,(H,14,15)/t8-,9+,10+,11+/m1/s1 |
| InChIKey | InChI | 1.03 | RFIIEINMNPNZEZ-RCWTZXSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1C[C@H](OC)[C@@H](C[C@@H]1C(O)=O)c2sccc2 |
| SMILES | CACTVS | 3.385 | CO[CH]1C[CH](OC)[CH](C[CH]1C(O)=O)c2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H]1C[C@@H]([C@H](C[C@H]1c2cccs2)C(=O)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1CC(C(CC1c2cccs2)C(=O)O)OC |
