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(4aR,8S,8aR)-3,4,4a,5,6,7,8,8a-Octahydro-8,8a-dimethyl-3-oxo-2-naphthalenecarboxaldehyde

PubChem CID: 10703491

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Compound Synonyms 348119-86-8, (4aR,8S,8aR)-3,4,4a,5,6,7,8,8a-Octahydro-8,8a-dimethyl-3-oxo-2-naphthalenecarboxaldehyde, DTXSID601124146
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Isotope Atom Count 0.0
Molecular Complexity 329.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C13H18O2
Prediction Swissadme 1.0
Inchi Key QJHOMNLQPDCBJF-UFGOTCBOSA-N
Fcsp3 0.6923076923076923
Logs -3.823
Rotatable Bond Count 1.0
Logd 3.243
Compound Name (4aR,8S,8aR)-3,4,4a,5,6,7,8,8a-Octahydro-8,8a-dimethyl-3-oxo-2-naphthalenecarboxaldehyde
Prediction Hob Swissadme 1.0
Exact Mass 206.131
Formal Charge 0.0
Monoisotopic Mass 206.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 206.28
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -2.9429670000000003
Inchi InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3/t9-,11+,13+/m0/s1
Smiles C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)C=O)C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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