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Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxy-, dimethyl ester, [S-(R*,S*)]-

PubChem CID: 163001876

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Compound Synonyms DTXSID001118656, 56158-55-5, Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxy-, dimethyl ester, [S-(R*,S*)]-
Topological Polar Surface Area 134.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 384.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name dimethyl (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate
Prediction Hob 1.0
Xlogp -0.2
Molecular Formula C13H16O8
Prediction Swissadme 0.0
Inchi Key QHQANDJGWIVAAC-ZWNOBZJWSA-N
Fcsp3 0.3846153846153846
Logs -1.191
Rotatable Bond Count 7.0
Logd 0.076
Compound Name Butanedioic acid, 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxy-, dimethyl ester, [S-(R*,S*)]-
Prediction Hob Swissadme 0.0
Exact Mass 300.085
Formal Charge 0.0
Monoisotopic Mass 300.085
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 300.26
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -1.3502591714285717
Inchi InChI=1S/C13H16O8/c1-20-11(17)10(16)13(19,12(18)21-2)6-7-3-4-8(14)9(15)5-7/h3-5,10,14-16,19H,6H2,1-2H3/t10-,13-/m1/s1
Smiles COC(=O)[C@H]([C@](CC1=CC(=C(C=C1)O)O)(C(=O)OC)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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