(2S,3R)-2-ethenyl-3-[(2S,3R)-3-hepta-1,3,5-triynyloxiran-2-yl]oxirane
PubChem CID: 162850723
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| Topological Polar Surface Area | 25.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R)-2-ethenyl-3-[(2S,3R)-3-hepta-1,3,5-triynyloxiran-2-yl]oxirane |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H10O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUFPYJCSAKLTQO-LOWDOPEQSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.022 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.65 |
| Compound Name | (2S,3R)-2-ethenyl-3-[(2S,3R)-3-hepta-1,3,5-triynyloxiran-2-yl]oxirane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0331701999999994 |
| Inchi | InChI=1S/C13H10O2/c1-3-5-6-7-8-9-11-13(15-11)12-10(4-2)14-12/h4,10-13H,2H2,1H3/t10-,11+,12+,13-/m0/s1 |
| Smiles | CC#CC#CC#C[C@@H]1[C@H](O1)[C@H]2[C@@H](O2)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients