GTV
Summary
| Name: | [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid |
| Formula: | C12 H13 O5 P |
| Formal charge: | 0 |
| Formula weight: | 268.202 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.6 | (5,7-dimethyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc2cc(C)c1C(CP(O)(O)=O)=CC(=O)Oc1c2 |
| InChI | InChI | 1.03 | InChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16) |
| InChIKey | InChI | 1.03 | APYPWKQCSUQQTA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C |
