FDF
Summary
Name: | (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate |
Formula: | C15 H26 F2 O7 P2 |
Formal charge: | 0 |
Formula weight: | 418.307 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate |
OpenEye OEToolkits | 1.5.0 | [(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyl-dodeca-2,6,10-trienyl] phosphono hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | FC/C(=C\CCC(=C\CC/C(=C/COP(=O)(OP(=O)(O)O)O)C)\C)CF |
SMILES_CANONICAL | CACTVS | 3.341 | CC(/CCC=C(CF)CF)=C\CCC(/C)=C/CO[P@@](O)(=O)O[P](O)(O)=O |
SMILES | CACTVS | 3.341 | CC(CCC=C(CF)CF)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C/C(=C\CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/CCC=C(CF)CF |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCC=C(CF)CF |
InChI | InChI | 1.03 | InChI=1S/C15H26F2O7P2/c1-13(7-4-8-15(11-16)12-17)5-3-6-14(2)9-10-23-26(21,22)24-25(18,19)20/h5,8-9H,3-4,6-7,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)/b13-5+,14-9+ |
InChIKey | InChI | 1.03 | PVNRGYDHHSWPHV-HJAIQHMZSA-N |