8-[(2R,3S)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-one
PubChem CID: 5317636
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| Compound Synonyms | 8-[(2R,3S)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-one, 8-((2R,3S)-3-Heptyl-2-oxiranyl)-1-octene-4,6-diyn-3-one, DTXSID601206475 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIONCQLWGYLTME-DLBZAZTESA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.675 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.386 |
| Compound Name | 8-[(2R,3S)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.063838199999999 |
| Inchi | InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3/t16-,17+/m0/s1 |
| Smiles | CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(=O)C=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