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5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-

PubChem CID: 497202

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Compound Synonyms 20082-45-5, Pseudoneolinderane, 5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-, (1R,8R,10S)-3,8-Dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one, DTXSID90942107, HY-N10938, AKOS040735408, DA-77197, 3,10a-Dimethyl-4,8,9,9a,10a,11-hexahydro-6H-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-6-one, 5H-7,4-Methenofuro [3,2-c] oxireno[f]oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8-11a-dimethyl-, (1aS,7R,11aS)-
Prediction Swissadme 0.0
Topological Polar Surface Area 52.0
Hydrogen Bond Donor Count 0.0
Inchi Key NJMLHRWYACXVHJ-IFUGULHKSA-N
Fcsp3 0.5333333333333333
Rotatable Bond Count 0.0
Heavy Atom Count 19.0
Compound Name 5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-
Prediction Hob Swissadme 0.0
Exact Mass 260.105
Formal Charge 0.0
Monoisotopic Mass 260.105
Isotope Atom Count 0.0
Molecular Complexity 457.0
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 260.279
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,8R,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -2.8959286421052632
Inchi InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15-/m1/s1
Smiles CC1=COC2=C1[C@H]3C=C(CC[C@H]4[C@@](C2)(O4)C)C(=O)O3
Xlogp 2.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C15H16O4

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lindera Chunii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients
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