8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]octa-4,6-diyn-3-yl acetate
PubChem CID: 101618814
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]octa-4,6-diyn-3-yl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFNOHNMHWQVJHX-JLMCIHFGSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -5.345 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.688 |
| Compound Name | 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]octa-4,6-diyn-3-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9655667999999995 |
| Inchi | InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4,17-19H,1,5-8,11,14-15H2,2-3H3/t17?,18-,19+/m0/s1 |
| Smiles | CCC(C#CC#CC[C@@H]1[C@@H](O1)CCCCCC=C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients