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5-[(3S,6S)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

PubChem CID: 25245913

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Compound Synonyms MLS001143540, CHEMBL1708854, DTXSID80231219, HMS2268O10, SMR001215723
Topological Polar Surface Area 55.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 482.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q16236, Q96QE3, P83916, Q9UNA4, P84022, P43220, P63092, Q9NUW8, Q13148, Q03431
Iupac Name 5-[(3S,6S)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Prediction Hob 1.0
Xlogp 2.7
Molecular Formula C20H18O6
Prediction Swissadme 1.0
Inchi Key PEYUIKBAABKQKQ-XGMIPLPHSA-N
Fcsp3 0.4
Logs -5.711
Rotatable Bond Count 2.0
Logd 3.008
Compound Name 5-[(3S,6S)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Prediction Hob Swissadme 1.0
Exact Mass 354.11
Formal Charge 0.0
Monoisotopic Mass 354.11
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 354.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.9349580615384627
Inchi InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13?,14?,19-,20-/m1/s1
Smiles C1C2[C@H](OCC2[C@H](O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Absinthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Bridelia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Caulerpa Sertularioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Magnolia Mutabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Ruta Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Zanthoxylum Acanthopodium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
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