W2S
Summary
| Name: | (3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid |
| Formula: | C12 H14 O3 |
| Formal charge: | 0 |
| Formula weight: | 206.238 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{R})-4-(2-methylphenyl)oxolane-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(c(c1)C2C(C(=O)O)COC2)C |
| InChI | InChI | 1.03 | InChI=1S/C12H14O3/c1-8-4-2-3-5-9(8)10-6-15-7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)/t10-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | HRNZEMTYRBZUGX-QWRGUYRKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1[C@@H]2COC[C@@H]2C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccccc1[CH]2COC[CH]2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1[C@@H]2COC[C@@H]2C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1C2COCC2C(=O)O |
