(1S,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
PubChem CID: 76322366
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2229602 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVCUGZBVCHODNB-XKSSXDPKSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.199 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.643 |
| Compound Name | (1S,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6578624 |
| Inchi | InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1O)C(O2)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Alpinia Allhugas (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Reference: - 4. Outgoing r'ship
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FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Alpinia Hainanensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Alpinia Japonica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Alpinia Zerumbet (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Reference: