[(1R,2R,7R,9R,10R,12S)-1,2,5-Trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
PubChem CID: 14733837
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| Compound Synonyms | Isotrichodermin, [(1R,2R,7R,9R,10R,12S)-1,2,5-Trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate, 12,13-Epoxy-trichothec-9-ene-3-ol acetate, CHEBI:157608 |
|---|---|
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,7R,9R,10R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OZXJPPYWZVBMGW-IKIFYQGPSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.519 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.787 |
| Compound Name | [(1R,2R,7R,9R,10R,12S)-1,2,5-Trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6673250000000004 |
| Inchi | InChI=1S/C17H24O4/c1-10-5-6-15(3)13(7-10)21-14-12(20-11(2)18)8-16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients