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(3S,3aR,4S,6S,9bS)-4-(Acetyloxy)-3a,5,6,9b-tetrahydro-6-hydroxy-3,6,9-trimethyl-4H-cyclohepta(2,1-b:3,4-c')difuran-2(3H)-one

PubChem CID: 15127111

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Compound Synonyms 142449-62-5, (3S,3aR,4S,6S,9bS)-4-(Acetyloxy)-3a,5,6,9b-tetrahydro-6-hydroxy-3,6,9-trimethyl-4H-cyclohepta(2,1-b:3,4-c')difuran-2(3H)-one, (3S,3aR,4S,6S,9bS)-4-(Acetyloxy)-3a,5,6,9b-tetrahydro-6-hydroxy-3,6,9-trimethyl-4H-cyclohepta[2,1-b:3,4-c']difuran-2(3H)-one, DTXSID001104053, (3S,3aR,4S,6S,9bS)-4-(Acetyloxy)-3a,5,6,9b-tetrahydro-6-hydroxy-3,6,9-trimethyl-4H-cyclohepta[2,1-b:3,4-ca(2)]difuran-2(3H)-one
Topological Polar Surface Area 86.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 491.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,5S,6R,7S,9S)-9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl] acetate
Prediction Hob 1.0
Xlogp 1.1
Molecular Formula C16H20O6
Prediction Swissadme 1.0
Inchi Key KOUVNGDGNNAPQW-LWFZOEDRSA-N
Fcsp3 0.625
Logs -2.868
Rotatable Bond Count 2.0
Logd 1.831
Compound Name (3S,3aR,4S,6S,9bS)-4-(Acetyloxy)-3a,5,6,9b-tetrahydro-6-hydroxy-3,6,9-trimethyl-4H-cyclohepta(2,1-b:3,4-c')difuran-2(3H)-one
Prediction Hob Swissadme 1.0
Exact Mass 308.126
Formal Charge 0.0
Monoisotopic Mass 308.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 308.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.461927818181818
Inchi InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3/t7-,11-,12+,14-,16-/m0/s1
Smiles C[C@H]1[C@@H]2[C@H](C[C@](C3=COC(=C3[C@H]2OC1=O)C)(C)O)OC(=O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Collina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Annona Rensoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arachniodes Dimorphophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aristolochia Maxima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Vachanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bergenia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Betula Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Bischofia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Cotoneaster Orbicularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Crataegus Sinaica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Discaria Crenata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Euphorbia Ferganensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Jasminum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Lasiocephalus Ovatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Ligularia Platyglossa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Macrotyloma Axillare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Malus Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Mikania Obtusata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Montrouziera Sphaeroidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Oreosolen Wattii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Pimpinella Saxifraga (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Pithecellobium Clypearia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Polygala Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Rapanea Myricoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Rhodiola Krylovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Sarcomelicope Argyrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Solanum Bahamense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Tinospora Smilacina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Tropaeolum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients
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