A1EJI
Summary
| Name: | (3~{R})-3-[(9~{R})-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylidene-butanoic acid |
| Formula: | C12 H14 B O5 |
| Formal charge: | -1 |
| Formula weight: | 249.048 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[(9~{R})-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H14BO5/c1-7(8(2)12(14)15)11-9-5-3-4-6-10(9)13(16,17)18-11/h3-7,11,16-17H,2H2,1H3,(H,14,15)/q-1/t7-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | UMWWMWYMIMKAJG-RDDDGLTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@H]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]([CH]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(c2ccccc2[C@H](O1)[C@H](C)C(=C)C(=O)O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(c2ccccc2C(O1)C(C)C(=C)C(=O)O)(O)O |
