A1CYE
Summary
| Name: | methyl (3R,4R)-4-(3-methoxyphenyl)oxane-3-carboxylate |
| Formula: | C14 H18 O4 |
| Formal charge: | 0 |
| Formula weight: | 250.29 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl (3R,4R)-4-(3-methoxyphenyl)oxane-3-carboxylate |
| OpenEye OEToolkits | 3.1.0.0 | methyl (3~{R},4~{R})-4-(3-methoxyphenyl)oxane-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COC(=O)C1COCCC1c1cccc(OC)c1 |
| InChI | InChI | 1.06 | InChI=1S/C14H18O4/c1-16-11-5-3-4-10(8-11)12-6-7-18-9-13(12)14(15)17-2/h3-5,8,12-13H,6-7,9H2,1-2H3/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.06 | NCVNWGHLUJPPQR-STQMWFEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H]1COCC[C@H]1c2cccc(OC)c2 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1COCC[CH]1c2cccc(OC)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1cccc(c1)[C@@H]2CCOC[C@@H]2C(=O)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cccc(c1)C2CCOCC2C(=O)OC |
