(1S,4E,8R,9R)-4,11,11-trimethylspiro[bicyclo[7.2.0]undec-4-ene-8,2'-oxirane]
PubChem CID: 162967748
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4E,8R,9R)-4,11,11-trimethylspiro[bicyclo[7.2.0]undec-4-ene-8,2'-oxirane] |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AURKDPLYMRHYAY-UQICZJQLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.625 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.314 |
| Compound Name | (1S,4E,8R,9R)-4,11,11-trimethylspiro[bicyclo[7.2.0]undec-4-ene-8,2'-oxirane] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4364071999999997 |
| Inchi | InChI=1S/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5+/t12-,13+,15-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2(CO2)[C@@H]3CC([C@H]3CC1)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients