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methyl 2-[(4aR,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate

PubChem CID: 21602836

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Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 491.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name methyl 2-[(4aR,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
Nih Violation True
Prediction Hob 1.0
Xlogp 2.2
Is Pains False
Molecular Formula C16H22O4
Prediction Swissadme 1.0
Inchi Key IUQWADKHTZKHCO-NGOBNIPXSA-N
Fcsp3 0.625
Rotatable Bond Count 3.0
Compound Name methyl 2-[(4aR,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
Prediction Hob Swissadme 1.0
Exact Mass 278.152
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 278.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 278.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.7726576
Inchi InChI=1S/C16H22O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8,10-11,13,17H,1,5-7H2,2-4H3/t10-,11+,13-,16+/m0/s1
Smiles C[C@H]1[C@H](CC[C@H]2[C@@]1(C=C(C(=O)C2)C(=C)C(=O)OC)C)O
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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