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Spirodysin

PubChem CID: 21597173

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Compound Synonyms Spirodysin, ((2S,3'aR,7'aS)-3',3',6'-trimethylspiro(2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene)-2-yl) acetate, ((2S,3S,3'aR,7'aS)-3',3',6'-trimethylspiro(2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene)-2-yl) acetate, [(2S,3'aR,7'aS)-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]-2-yl] acetate, [(2S,3S,3'aR,7'aS)-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]-2-yl] acetate, CHEMBL524990, 70546-66-6
Topological Polar Surface Area 35.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 20.0
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(2S,3S,3'aR,7'aS)-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]-2-yl] acetate
Prediction Hob 1.0
Xlogp 3.6
Molecular Formula C17H24O3
Prediction Swissadme 1.0
Inchi Key RKESVMAKJCXBAO-AIANPOQGSA-N
Fcsp3 0.7058823529411765
Logs -4.843
Rotatable Bond Count 2.0
Logd 3.593
Compound Name Spirodysin
Prediction Hob Swissadme 1.0
Exact Mass 276.173
Formal Charge 0.0
Monoisotopic Mass 276.173
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 276.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.7084311999999997
Inchi InChI=1S/C17H24O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h7-9,13-15H,5-6,10H2,1-4H3/t13-,14-,15+,17+/m1/s1
Smiles CC1=C[C@@H]2C[C@]3(C=CO[C@H]3OC(=O)C)C([C@@H]2CC1)(C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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