2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, 6-acetate
PubChem CID: 175002
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| Compound Synonyms | 72257-53-5, 2-Acetoxy-1,8-cineole, 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate, exo-2-Hydroxycineole acetate, 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTAN-6-YL ACETATE, EINECS 276-542-9, (1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate, 2-Oxabicyclo(2.2.2)octan-6-ol, 1,3,3-trimethyl-, 6-acetate, 1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-yl acetate, 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-ol acetate, 2-Oxabicyclo(2.2.2)octan-6-ol, 1,3,3-trimethyl-, acetate, 1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-ol acetate, 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, 6-acetate, SCHEMBL3505220, DTXSID10888119, NS00063088, Q67879887, 1,3,3-trimethyl-2-oxabicyclo[2,2,2]oct-6-yl acetate, 276-542-9 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (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-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -1.829 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.091 |
| Compound Name | 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, 6-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 |
| Smiles | CC(=O)OC1CC2CCC1(OC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all