NDY
Summary
| Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid |
| Formula: | C15 H18 O6 |
| Formal charge: | 0 |
| Formula weight: | 294.3 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,4R,5R)-1,4,5-tris(oxidanyl)-3-[(1R)-1-oxidanyl-2-phenyl-ethyl]cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2 |
| InChI | InChI | 1.03 | InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | TUXIFONUTATTJM-BHPKHCPMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@](O)(C=C([C@H](O)Cc2ccccc2)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[C@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=O)O)O)O |
