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(1S,2S,6R,7R)-7-(3-oxobutyl)-2-propan-2-ylbicyclo[4.1.0]heptan-3-one

PubChem CID: 102054514

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Compound Synonyms CHEMBL4067242
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 16.0
Isotope Atom Count 0.0
Molecular Complexity 306.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,2S,6R,7R)-7-(3-oxobutyl)-2-propan-2-ylbicyclo[4.1.0]heptan-3-one
Prediction Hob 1.0
Xlogp 2.0
Molecular Formula C14H22O2
Prediction Swissadme 1.0
Inchi Key CAZUDQZWTAQDDH-OXHZDVMGSA-N
Fcsp3 0.8571428571428571
Logs -2.577
Rotatable Bond Count 4.0
Logd 3.075
Compound Name (1S,2S,6R,7R)-7-(3-oxobutyl)-2-propan-2-ylbicyclo[4.1.0]heptan-3-one
Prediction Hob Swissadme 1.0
Exact Mass 222.162
Formal Charge 0.0
Monoisotopic Mass 222.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 222.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.1892335999999997
Inchi InChI=1S/C14H22O2/c1-8(2)13-12(16)7-6-11-10(14(11)13)5-4-9(3)15/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m1/s1
Smiles CC(C)[C@H]1[C@@H]2[C@@H]([C@H]2CCC(=O)C)CCC1=O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Contortum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ageratum Mexicanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Alpinia Zerumbet (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Alstonia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Arnica Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Buxus Hildebrandtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Callicarpa Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Callistemon Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cotinus Coggygria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Croton Geayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Dalbergia Nitidula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Drypetes Tessmanniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Echinacea Simulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Escontria Chiotilla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Eucryphia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Gratiola Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Grindelia Discoidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Hypericum Reptans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Justicia Betonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Kalanchoe Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Kniphofia Foliosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Neolitsea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Pachygone Dasycarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Petunia Nyctaginiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Pteryxia Terebinthina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Rhizophora Tagal (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Rubus Laciniatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Salvia Lavandulifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Saussurea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Strychnos Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Uvaria Lucida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Viguiera Pinnatilobata (Plant) Rel Props:Source_db:cmaup_ingredients
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