CB8
Summary
| Name: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE |
| Formula: | C21 H20 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 432.51 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4sccc4 |
| SMILES | CACTVS | 3.352 | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1ccc2c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O)(C(=O)O)O)Cc4cccs4 |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1ccc2c(c1)cc(s2)COC3=C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4 |
| InChI | InChI | 1.03 | InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | ILDPLWRWUROBLZ-PLMTUMEDSA-N |
