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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)-
Topological Polar Surface Area 52.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 457.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation False
Prediction Hob 1.0
Xlogp 2.0
Is Pains False
Molecular Formula C15H16O4
Prediction Swissadme 0.0
Inchi Key NJMLHRWYACXVHJ-IFUGULHKSA-N
Fcsp3 0.5333333333333333
Rotatable Bond Count 0.0
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
Brenk Violation True
Monoisotopic Mass 260.105
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 260.279
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
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
Defined Bond Stereocenter Count 0.0

  • 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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