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(9R,10S)-rel-(-)-9,10-bis(Acetyloxy)-9,10-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one

PubChem CID: 11080904

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Compound Synonyms (9R,10S)-rel-(-)-9,10-bis(Acetyloxy)-9,10-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, CHEMBL453813, CHEBI:188112, LMPK12110183, [(9R,10S)-9-acetyloxy-5-methoxy-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl] acetate
Topological Polar Surface Area 97.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 811.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P47199
Iupac Name [(9R,10S)-9-acetyloxy-5-methoxy-8,8-dimethyl-4-oxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl] acetate
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C25H24O8
Prediction Swissadme 1.0
Inchi Key WFAOFDKMYNXISN-BJKOFHAPSA-N
Fcsp3 0.32
Logs -4.105
Rotatable Bond Count 6.0
Logd 2.935
Compound Name (9R,10S)-rel-(-)-9,10-bis(Acetyloxy)-9,10-dihydro-5-methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Prediction Hob Swissadme 1.0
Exact Mass 452.147
Formal Charge 0.0
Monoisotopic Mass 452.147
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 452.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.12003367878788
Inchi InChI=1S/C25H24O8/c1-13(26)30-23-21-19(33-25(3,4)24(23)31-14(2)27)12-18(29-5)20-16(28)11-17(32-22(20)21)15-9-7-6-8-10-15/h6-12,23-24H,1-5H3/t23-,24+/m0/s1
Smiles CC(=O)O[C@@H]1[C@H](C(OC2=CC(=C3C(=O)C=C(OC3=C12)C4=CC=CC=C4)OC)(C)C)OC(=O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Azolla Pinnata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Boronia Pinnata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cardamine Pinnata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Dahlstedtia Pinnata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Dbergia Pinnata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Garuga Pinnata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Hardwickia Pinnata (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Kalanchoe Pinnata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Kigelia Pinnata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Munronia Pinnata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Paullinia Pinnata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Quamoclit Pinnata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Sapondius Pinnata (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Schkuhria Pinnata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Spondias Pinnata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
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