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[(1S,2R)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 7-methoxy-1,3-benzodioxole-5-carboxylate

PubChem CID: 11859072

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Topological Polar Surface Area 98.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 627.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(1S,2R)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 7-methoxy-1,3-benzodioxole-5-carboxylate
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C23H26O9
Prediction Swissadme 0.0
Inchi Key UMPFZWIPEWEVRH-YUNKPMOVSA-N
Fcsp3 0.391304347826087
Logs -5.051
Rotatable Bond Count 10.0
Logd 3.11
Compound Name [(1S,2R)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 7-methoxy-1,3-benzodioxole-5-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 446.158
Formal Charge 0.0
Monoisotopic Mass 446.158
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 446.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.260402400000001
Inchi InChI=1S/C23H26O9/c1-12(13(2)24)20(14-7-16(26-3)21(29-6)17(8-14)27-4)32-23(25)15-9-18(28-5)22-19(10-15)30-11-31-22/h7-10,12,20H,11H2,1-6H3/t12-,20-/m0/s1
Smiles C[C@H]([C@@H](C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C2=CC3=C(C(=C2)OC)OCO3)C(=O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Jaxartica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients
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