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(3R,3aR,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde

PubChem CID: 46849806

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Compound Synonyms CHEMBL3262199
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 332.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (3R,3aR,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde
Prediction Hob 0.0
Xlogp 3.0
Molecular Formula C15H24O2
Prediction Swissadme 1.0
Inchi Key VBTLMTQHIPAVNS-QPSCCSFWSA-N
Fcsp3 0.8
Logs -2.79
Rotatable Bond Count 2.0
Logd 2.962
Compound Name (3R,3aR,8S,8aS)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 236.178
Formal Charge 0.0
Monoisotopic Mass 236.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 236.35
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.0634010000000003
Inchi InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13+,14+,15+/m1/s1
Smiles CC(C)[C@H]1CC[C@]2([C@H]1C=C(CC[C@@H]2O)C=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aerides Odorata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Odorata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Asperula Odorata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Bergia Odorata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Blumea Odorata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Caryopteris Odorata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cedrela Odorata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Dipteryx Odorata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Gynocardia Odorata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Hopea Odorata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Hymenoxys Odorata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Kyllinga Odorata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Myrrhis Odorata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Nymphaea Odorata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Oenothera Odorata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Pavonia Odorata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Persicaria Odorata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Pluchea Odorata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Premna Odorata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Reseda Odorata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Tarenna Odorata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Viola Odorata (Plant) Rel Props:Reference:
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