KSJ
Summary
| Name: | [(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid |
| Formula: | C14 H16 O4 |
| Formal charge: | 0 |
| Formula weight: | 248.274 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(1~{S},2~{R})-2-(2-hydroxyphenyl)carbonylcyclopentyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(CCCC1CC(O)=O)C(c2ccccc2O)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | LULBZYDRYZGRST-VHSXEESVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2O |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)C2CCCC2CC(=O)O)O |
