7LH
Summary
| Name: | (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
| Formula: | C16 H20 O9 |
| Formal charge: | 0 |
| Formula weight: | 356.325 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{R},3~{R},4~{S},5~{R})-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1 |
| InChIKey | InChI | 1.03 | RLGFSACCIOSKQS-UNIGVISCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)CCc2ccc(O)c(O)c2)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[C](O)(C[CH](OC(=O)CCc2ccc(O)c(O)c2)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1CCC(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1CCC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O)O |
