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(2E)-2-[(4aS,5R,7R,8R,8aS)-5-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid

PubChem CID: 101357917

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Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 636.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2E)-2-[(4aS,5R,7R,8R,8aS)-5-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid
Prediction Hob 0.0
Xlogp 4.5
Molecular Formula C21H32O5
Prediction Swissadme 1.0
Inchi Key IWSKYCJOAZZKEJ-OFFVNLDOSA-N
Fcsp3 0.8095238095238095
Logs -3.852
Rotatable Bond Count 3.0
Logd 2.477
Compound Name (2E)-2-[(4aS,5R,7R,8R,8aS)-5-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid
Prediction Hob Swissadme 0.0
Exact Mass 364.225
Formal Charge 0.0
Monoisotopic Mass 364.225
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 364.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.724188400000001
Inchi InChI=1S/C21H32O5/c1-13-11-16(25-14(2)22)18-19(3,4)8-6-9-20(18,5)21(13)10-7-15(26-21)12-17(23)24/h12-13,16,18H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16-,18+,20+,21-/m1/s1
Smiles C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC/C(=C\C(=O)O)/O3)(CCCC2(C)C)C)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Abies Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Acrocomia Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alkanna Hirsutissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Amsinckia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Buddleja Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calea Megacephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cordyline Indivisa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Corydalis Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Delphinium Campylocentrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Drypetes Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Eremophila Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Grindelia Nana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Hakea Saligna (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Jasminum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Melaleuca Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Mentha Pulegiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Phegopteris Bukoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Picris Radicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pinus Picea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Primula Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Rhododendron Ferrugineum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Rodgersia Podophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Salvia Nubicola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Vallaris Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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