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(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one

PubChem CID: 10018278

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Compound Synonyms DTXSID201104528, 162613-65-2, (4S,4aS,5R,6S,8aR,9aR)-4a,5,6,7,8,8a,9,9a-Octahydro-6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethylnaphtho[2,3-b]furan-2(4H)-one
Topological Polar Surface Area 65.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 527.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
Prediction Hob 1.0
Xlogp 1.3
Molecular Formula C17H26O5
Prediction Swissadme 1.0
Inchi Key JCGMJARSAZGXHM-LYPRXNHISA-N
Fcsp3 0.8235294117647058
Logs -3.551
Rotatable Bond Count 2.0
Logd 2.522
Compound Name (4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
Prediction Hob Swissadme 1.0
Exact Mass 310.178
Formal Charge 0.0
Monoisotopic Mass 310.178
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 310.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -2.4766179999999998
Inchi InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3/t10-,11+,12-,14+,16+,17+/m0/s1
Smiles C[C@H]1[C@H](CC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@@]3(C2)OC)C)OC)C)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 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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