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[(4S,4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

PubChem CID: 10428722

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Compound Synonyms DTXSID401099743, 162613-68-5, 2-Butenoic acid, 2-methyl-, 2,4,4a,5,6,7,8,8a,9,9a-decahydro-9a-hydroxy-3,4a,5-trimethyl-2,6-dioxonaphtho[2,3-b]furan-4-yl ester, [4S-[4I+/-(Z),4aI+/-,5I+/-,8aI+/-,9aI+/-]]-
Topological Polar Surface Area 89.9
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 747.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(4S,4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 1.8
Molecular Formula C20H26O6
Prediction Swissadme 1.0
Inchi Key WKMBTXJFBQEZHO-PTCPTGMSSA-N
Fcsp3 0.65
Logs -3.706
Rotatable Bond Count 3.0
Logd 1.488
Compound Name [(4S,4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
Prediction Hob Swissadme 1.0
Exact Mass 362.173
Formal Charge 0.0
Monoisotopic Mass 362.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 362.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -2.9978164000000005
Inchi InChI=1S/C20H26O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-13,16,24H,7-9H2,1-5H3/b10-6-/t12-,13+,16+,19+,20-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)O[C@]2(C[C@@H]3[C@]1([C@H](C(=O)CC3)C)C)O)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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