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[(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

PubChem CID: 163029834

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Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 531.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 4.8
Molecular Formula C20H32O3
Prediction Swissadme 1.0
Inchi Key NXPBEWQMSGGADR-XPYIYTLYSA-N
Fcsp3 0.75
Logs -5.018
Rotatable Bond Count 4.0
Logd 2.896
Compound Name [(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 320.235
Formal Charge 0.0
Monoisotopic Mass 320.235
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 320.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -4.612132599999999
Inchi InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m1/s1
Smiles C/C=C(/C)\C(=O)O[C@@H]1C=C([C@@]2(CCCC[C@H]2[C@@]1(C(C)C)O)C)C
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Atroxima Liberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bergenia Crassifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Christisonia Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Convallaria Majalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Orixensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Licaria Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Linum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Palafoxia Texana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pseudocinchona Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rabdosia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Scutellaria Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Smilax Bracteata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tynanthus Panurensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Vepris Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients
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