VJS
Summary
| Name: | {(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid |
| Formula: | C17 H18 O7 |
| Formal charge: | 0 |
| Formula weight: | 334.321 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(1R,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}propanedioic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{R},2~{R})-2-[4-(2-hydroxy-2-oxoethyl)phenyl]carbonylcyclopentyl]propanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(C2C(C(c1ccc(cc1)CC(O)=O)=O)CCC2)C(O)=O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H18O7/c18-13(19)8-9-4-6-10(7-5-9)15(20)12-3-1-2-11(12)14(16(21)22)17(23)24/h4-7,11-12,14H,1-3,8H2,(H,18,19)(H,21,22)(H,23,24)/t11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | HXTDFADOGPNOAK-VXGBXAGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2C(C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)Cc1ccc(cc1)C(=O)[CH]2CCC[CH]2C(C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)O)C(=O)[C@@H]2CCC[C@H]2C(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)O)C(=O)C2CCCC2C(C(=O)O)C(=O)O |
