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(3R,4S,5S,6R)-2-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 45358109

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Compound Synonyms AKOS015965329, AC-20186
Topological Polar Surface Area 149.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 458.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (3R,4S,5S,6R)-2-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.2
Molecular Formula C15H24O9
Prediction Swissadme 0.0
Inchi Key SXPWHBXTTWFWMH-BIRDSZKRSA-N
Fcsp3 0.8666666666666667
Logs -0.108
Rotatable Bond Count 4.0
Logd -1.643
Compound Name (3R,4S,5S,6R)-2-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 348.142
Formal Charge 0.0
Monoisotopic Mass 348.142
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 348.34
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -0.36235760000000017
Inchi InChI=1S/C15H24O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-2,6-21H,3-5H2/t6?,7?,8?,9-,10?,11-,12+,13-,14?,15?/m1/s1
Smiles C1C(C2C(C1O)C=COC2OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Veronica Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Veronica Persica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Veronica Serpyllifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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