(1R,9R)-2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.01,6]dodec-5-ene
PubChem CID: 21636592
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,9R)-2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.01,6]dodec-5-ene |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKKNWGRLXKHQDH-OLZOCXBDSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.508 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.992 |
| Compound Name | (1R,9R)-2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.01,6]dodec-5-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3788662 |
| Inchi | InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3/t12-,13+/m1/s1 |
| Smiles | C[C@]12CC[C@]3(O1)C(=CCCC3(C)C)CO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients