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4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

PubChem CID: 53399182

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Topological Polar Surface Area 35.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 14.0
Isotope Atom Count 0.0
Molecular Complexity 338.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Nih Violation False
Prediction Hob 1.0
Xlogp 1.3
Is Pains False
Molecular Formula C11H12O3
Prediction Swissadme 1.0
Inchi Key ZCODMIYKDUJOKK-UHFFFAOYSA-N
Fcsp3 0.3636363636363636
Rotatable Bond Count 1.0
Compound Name 4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Prediction Hob Swissadme 1.0
Exact Mass 192.079
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 192.079
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 192.21
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -1.7973267999999998
Inchi InChI=1S/C11H12O3/c1-3-8-7(2)14-6-10-9(8)4-5-13-11(10)12/h3-4,6-8H,1,5H2,2H3
Smiles CC1C(C2=CCOC(=O)C2=CO1)C=C
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Gentiana Straminea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Swertia Cincta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Swertia Erythrosticta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Swertia Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Swertia Hickinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Swertia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Swertia Punicea (Plant) Rel Props:Source_db:cmaup_ingredients
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