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

PubChem CID: 163034328

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Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 435.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aS,8aS,9aR)-9a-hydroxy-3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
Prediction Hob 1.0
Xlogp 1.7
Molecular Formula C14H18O3
Prediction Swissadme 0.0
Inchi Key OAXKIRPCKWQWOQ-MISXGVKJSA-N
Fcsp3 0.6428571428571429
Logs -3.275
Rotatable Bond Count 0.0
Logd 3.21
Compound Name (4aS,8aS,9aR)-9a-hydroxy-3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
Prediction Hob Swissadme 0.0
Exact Mass 234.126
Formal Charge 0.0
Monoisotopic Mass 234.126
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 234.29
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -2.3636289999999995
Inchi InChI=1S/C14H18O3/c1-8-4-3-5-10-7-14(16)12(6-11(8)10)9(2)13(15)17-14/h10-11,16H,1,3-7H2,2H3/t10-,11+,14+/m0/s1
Smiles CC1=C2C[C@H]3[C@@H](CCCC3=C)C[C@]2(OC1=O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients
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