(1R,5S,8S)-1,5-dimethyl-8-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID: 162909005
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,8S)-1,5-dimethyl-8-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]-6-oxabicyclo[3.2.1]octan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDHYQVFLSXLIHA-ZVMONYEMSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.415 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.299 |
| Compound Name | (1R,5S,8S)-1,5-dimethyl-8-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]-6-oxabicyclo[3.2.1]octan-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4120342000000004 |
| Inchi | InChI=1S/C20H28O3/c1-13-11-20(12-14(13)5-6-16(20)21)10-7-15-18(2)8-4-9-19(15,3)23-17(18)22/h14-15H,1,4-12H2,2-3H3/t14-,15-,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34C[C@H](CCC3=O)C(=C)C4)(OC2=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chromolaena Arnottiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ichthyothere Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Microglossa Pyrrhopappa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Oreoherzogia Fallax (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Piper Taboganum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Retama Duriaei (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rubia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sabal Causiarum (Plant) Rel Props:Source_db:cmaup_ingredients