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(1R,5S,8S)-8-[2-[(1R,2R,5S)-2-hydroxy-6-methylidene-1-bicyclo[3.2.1]octanyl]ethyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one

PubChem CID: 162866054

Connections displayed (default: 10).
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Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 555.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,5S,8S)-8-[2-[(1R,2R,5S)-2-hydroxy-6-methylidene-1-bicyclo[3.2.1]octanyl]ethyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C20H30O3
Prediction Swissadme 1.0
Inchi Key YDBOBIOOOYMTMR-WZLKLWACSA-N
Fcsp3 0.85
Logs -2.806
Rotatable Bond Count 3.0
Logd 1.522
Compound Name (1R,5S,8S)-8-[2-[(1R,2R,5S)-2-hydroxy-6-methylidene-1-bicyclo[3.2.1]octanyl]ethyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
Prediction Hob Swissadme 1.0
Exact Mass 318.219
Formal Charge 0.0
Monoisotopic Mass 318.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 318.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -3.6198334
Inchi InChI=1S/C20H30O3/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/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16+,18+,19-,20-/m0/s1
Smiles C[C@@]12CCC[C@@]([C@H]1CC[C@]34C[C@H](CC[C@H]3O)C(=C)C4)(OC2=O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chromolaena Arnottiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ipomoea Reptans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Microglossa Pyrrhopappa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Oreoherzogia Fallax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Piper Taboganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Retama Duriaei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Rubia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients
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