8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]octa-4,6-diyn-3-one
PubChem CID: 102206737
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| Compound Synonyms | CHEMBL4648209 |
|---|---|
| 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-hept-6-enyloxiran-2-yl]octa-4,6-diyn-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APJAEUNKQUJNFI-DLBZAZTESA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -5.36 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.681 |
| Compound Name | 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]octa-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 | -3.6606381999999997 |
| Inchi | InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3,16-17H,1,4-7,10,13-14H2,2H3/t16-,17+/m0/s1 |
| Smiles | CCC(=O)C#CC#CC[C@@H]1[C@@H](O1)CCCCCC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oplopanax Horridus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients