FA3
Summary
| Name: | 2-ANHYDRO-3-FLUORO-QUINIC ACID |
| Formula: | C7 H9 F O5 |
| Formal charge: | 0 |
| Formula weight: | 192.142 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1R,4S,5R)-3-fluoro-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC1=CC(O)(C(=O)O)CC(O)C1O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[C](O)(C=C(F)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(=CC1(C(=O)O)O)F)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | DGZQZSSRYAJDAX-XAHCXIQSSA-N |
