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3-[2-[(1R,2R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one

PubChem CID: 71579372

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Compound Synonyms CHEMBL2391693
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 571.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name 3-[2-[(1R,2R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Prediction Hob 1.0
Xlogp 3.8
Molecular Formula C20H30O3
Prediction Swissadme 1.0
Inchi Key SMBFOAODHRAEJL-VOBQZIQPSA-N
Fcsp3 0.75
Logs -4.603
Rotatable Bond Count 3.0
Logd 4.198
Compound Name 3-[2-[(1R,2R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Prediction Hob Swissadme 1.0
Exact Mass 318.219
Formal Charge 0.0
Monoisotopic Mass 318.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 318.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -3.9915334000000002
Inchi InChI=1S/C20H30O3/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14,22)11-8-15-12-17(21)23-13-15/h7,12,14,22H,5-6,8-11,13H2,1-4H3/t14-,19+,20-/m1/s1
Smiles C[C@@H]1CC=C2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Cayratia Trifolia (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Coptis Trifolia (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Sagittaria Trifolia (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Triphasia Trifolia (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Vitex Glabrata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Vitex Leucoxylon (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Vitex Limonifolia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Vitex Lucens (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitex Peduncularis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Walsura Trifolia (Plant) Rel Props:Reference:
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