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(4Ar,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

PubChem CID: 10354107

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Compound Synonyms DTXSID201119579, (4Ar,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one, 163135-94-2, (4aR,5R,6S,8aR)-3-Acetyl-4a,5,6,7,8,8a-hexahydro-6-hydroxy-4a,5-dimethyl-2(1H)-naphthalenone
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 396.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (4aR,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
Prediction Hob 1.0
Xlogp 1.7
Molecular Formula C14H20O3
Prediction Swissadme 1.0
Inchi Key ZKOZDFWTXYIUDZ-LGYCOIBBSA-N
Fcsp3 0.7142857142857143
Logs -2.777
Rotatable Bond Count 1.0
Logd 2.036
Compound Name (4Ar,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
Prediction Hob Swissadme 1.0
Exact Mass 236.141
Formal Charge 0.0
Monoisotopic Mass 236.141
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 236.31
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.3038282
Inchi InChI=1S/C14H20O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h7-8,10,12,16H,4-6H2,1-3H3/t8-,10+,12-,14+/m0/s1
Smiles C[C@H]1[C@H](CC[C@H]2[C@@]1(C=C(C(=O)C2)C(=O)C)C)O
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 Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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