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15,16-Epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide

PubChem CID: 5317151

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Compound Synonyms 15,16-Epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide, (6aR,7S,8R,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-6a,8,9,10-tetrahydro-1H-benzo[d][2]benzofuran-3-one, Epoxy-ncto, (6aR,7S,8R,10aS)-7-(2-(furan-3-yl)ethyl)-7,8-dimethyl-6a,8,9,10-tetrahydro-1H-benzo(d)(2)benzofuran-3-one
Topological Polar Surface Area 39.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 563.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (6aR,7S,8R,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-6a,8,9,10-tetrahydro-1H-benzo[d][2]benzofuran-3-one
Prediction Hob 1.0
Xlogp 4.8
Molecular Formula C20H24O3
Prediction Swissadme 1.0
Inchi Key NLSPLEIAOWRBOI-SIKIZQCASA-N
Fcsp3 0.55
Logs -4.49
Rotatable Bond Count 3.0
Logd 4.077
Compound Name 15,16-Epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide
Prediction Hob Swissadme 1.0
Exact Mass 312.173
Formal Charge 0.0
Monoisotopic Mass 312.173
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 312.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.757505365217391
Inchi InChI=1S/C20H24O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h3-5,8,11-12,14,17H,6-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m1/s1
Smiles C[C@@H]1CC[C@@]23COC(=O)C2=CC=C[C@@H]3[C@@]1(C)CCC4=COC=C4
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Crepis Pygmaea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Leucaena Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Micromeria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Muraltia Heisteria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Peperomia Villipetiola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Polygonatum Prattii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pouteria Sapota (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Selaginella Apoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Microglossus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Siphocampylus Foliosus (Plant) Rel Props:Source_db:cmaup_ingredients
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