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2(3H)-Furanone, dihydro-3,4-dipiperonyl-, trans-(-)-

PubChem CID: 11002708

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Compound Synonyms 580-73-4, 2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-, (3S,4S)-, 2(3H)-Furanone, dihydro-3,4-dipiperonyl-, trans-(-)-, (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one, CHEMBL180970, SCHEMBL14064757, DTXSID40451491, 2(3H)-Furanone, 3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro-, (3R-trans)-, 3,4-Bis(1,3-benzodioxol-5-ylmethyl)dihydro-2(3H)-furanone #
Topological Polar Surface Area 63.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 524.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a.
Iupac Name (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C20H18O6
Prediction Swissadme 1.0
Inchi Key DDWGQGZPYDSYEL-CABCVRRESA-N
Fcsp3 0.35
Logs -5.59
Rotatable Bond Count 4.0
Logd 3.531
Compound Name 2(3H)-Furanone, dihydro-3,4-dipiperonyl-, trans-(-)-
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 2.0
Total Bond Stereocenter Count 0.0
Esol -4.414058061538462
Inchi InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1
Smiles C1[C@H]([C@@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agathis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Callitropsis Funebris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Chamaecyparis Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cupressus Funebris (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dalbergia Louvelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dracaena Concinna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Amethystoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Myxopyrum Smilacifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Neolitsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Kuroiwae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Thuja Orientalis (Plant) Rel Props:Source_db:npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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