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(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propan-1-ol

PubChem CID: 14018340

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Topological Polar Surface Area 86.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 472.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propan-1-ol
Prediction Hob 1.0
Xlogp 2.8
Molecular Formula C22H28O7
Prediction Swissadme 0.0
Inchi Key JTUBQGXAXOEMNN-WUFITARHSA-N
Fcsp3 0.3636363636363636
Logs -2.721
Rotatable Bond Count 10.0
Logd 2.185
Compound Name (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propan-1-ol
Prediction Hob Swissadme 0.0
Exact Mass 404.184
Formal Charge 0.0
Monoisotopic Mass 404.184
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 404.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -3.764152696551725
Inchi InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6+/t14-,21-/m0/s1
Smiles C[C@@H]([C@@H](C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)/C=C/CO)OC
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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