BZ5
Summary
| Name: | (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid |
| Formula: | C16 H16 O6 S |
| Formal charge: | 0 |
| Formula weight: | 336.36 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-tris(oxidanyl)-3-oxidanylidene-cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1 |
| InChIKey | InChI | 1.03 | WFQJMZIPFQUOBR-FJXFWJLJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@](O)([C@@H](Cc2ccc3sccc3c2)C(=O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[C](O)([CH](Cc2ccc3sccc3c2)C(=O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(ccs2)cc1C[C@H]3C(=O)[C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(ccs2)cc1CC3C(=O)C(C(CC3(C(=O)O)O)O)O |
