219
Summary
| Name: | cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate |
| Synonyms: | PAS219 |
| Formula: | C14 H19 O5 P |
| Formal charge: | 0 |
| Formula weight: | 298.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate |
| OpenEye OEToolkits | 1.7.6 | cyclohexylmethyl (2-methanoylphenyl) hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17) |
| InChIKey | InChI | 1.03 | YBEVTZVQKMYQPM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O |
| SMILES | CACTVS | 3.385 | O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C=O)O[P@@](=O)(O)OCC2CCCCC2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2 |
