6TO
Summary
| Name: | (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid |
| Formula: | C16 H16 O7 |
| Formal charge: | 0 |
| Formula weight: | 320.294 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | LKLFKFQUYFROPV-ADMZAUMBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CC(=C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1cc(ccc1/C=C/C(=O)O[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1cc(ccc1C=CC(=O)OC2C=C(CC(C2O)O)C(=O)O)O |
