5EY
Summary
| Name: | (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C22 H20 O7 |
| Formal charge: | 0 |
| Formula weight: | 396.39 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-(2-carboxyethyl)-6-{(E)-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4\c3ccccc3CC4O |
| InChI | InChI | 1.03 | InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)29-14(11-28-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | XIXYPFWIBKASTA-CKJSUDJYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1Cc2ccccc2\C1=C/c3ccc4OC[C@@H](CCC(O)=O)Oc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1Cc2ccccc2C1=Cc3ccc4OC[CH](CCC(O)=O)Oc4c3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc\2c(c1)C[C@H](/C2=C/c3ccc4c(c3C(=O)O)O[C@@H](CO4)CCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OC(CO4)CCC(=O)O)O |
