[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] acetate
PubChem CID: 15385366
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C12H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRKZFZWIYZDOQO-FOGDFJRCSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -1.565 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.28 |
| Compound Name | [(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1455917999999996 |
| Inchi | InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(OC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients