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methyl 2-[(2R,4aR,8S,8aS)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate

PubChem CID: 10085194

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Compound Synonyms CHEMBL452244
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 432.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name methyl 2-[(2R,4aR,8S,8aS)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C16H26O4
Prediction Swissadme 1.0
Inchi Key GPOKPUXLJPSKPE-OJLVUWQFSA-N
Fcsp3 0.8125
Logs -2.53
Rotatable Bond Count 3.0
Logd 1.363
Compound Name methyl 2-[(2R,4aR,8S,8aS)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
Prediction Hob Swissadme 1.0
Exact Mass 282.183
Formal Charge 0.0
Monoisotopic Mass 282.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 282.37
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.6905560000000004
Inchi InChI=1S/C16H26O4/c1-11(13(17)20-4)12-6-9-14(2)7-5-8-15(3,18)16(14,19)10-12/h12,18-19H,1,5-10H2,2-4H3/t12-,14-,15+,16+/m1/s1
Smiles C[C@]12CCC[C@]([C@@]1(C[C@@H](CC2)C(=C)C(=O)OC)O)(C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Andrographis Alata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Boronia Alata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Canscora Alata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Cassia Alata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Alata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Dioscorea Alata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Alata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Laggera Aurita (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Laggera Crispata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Laggera Flava (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Laggera Pterodonta (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Leea Alata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Murraya Alata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Naregamia Alata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Naringi Alata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Onoseris Alata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Pterygota Alata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Swertia Alata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Terminalia Alata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Thunbergia Alata (Plant) Rel Props:Reference:
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