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(2S,3R,4S,5R,6R)-2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane

PubChem CID: 44339901

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Compound Synonyms CHEMBL419924
Topological Polar Surface Area 83.1
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 647.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2S,3R,4S,5R,6R)-2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane
Prediction Hob 1.0
Xlogp 3.5
Molecular Formula C27H36O9
Prediction Swissadme 0.0
Inchi Key SFKDMXNGSQTNLQ-XWKSYUBDSA-N
Fcsp3 0.4814814814814814
Logs -4.482
Rotatable Bond Count 12.0
Logd 3.369
Compound Name (2S,3R,4S,5R,6R)-2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane
Prediction Hob Swissadme 0.0
Exact Mass 504.236
Formal Charge 0.0
Monoisotopic Mass 504.236
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 504.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.653237866666669
Inchi InChI=1S/C27H36O9/c1-28-16-23-24(32-5)25(33-6)26(34-7)27(36-23)35-20-13-18(12-19(15-20)29-2)9-8-17-10-11-21(30-3)22(14-17)31-4/h8-15,23-27H,16H2,1-7H3/b9-8+/t23-,24-,25+,26-,27-/m1/s1
Smiles COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2)OC)/C=C/C3=CC(=C(C=C3)OC)OC)OC)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Pittosporum Undulatum (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Plagiomnium Undulatum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Rheum Australe (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Rheum Coreanum (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Rheum Emodi (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Rheum Hotaoense (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Rheum Maximowiczii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Rheum Moorcrofianum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Rheum Moorcroftianum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Rheum Nanum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Rheum Qinlingense (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Rheum Rhaponticum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Rheum Sp (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Rheum Spiciforme (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Rheum Tanguticum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Rheum Webbianum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Rheum Wittrocki (Plant) Rel Props:Reference:
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