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(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol

PubChem CID: 21636108

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Topological Polar Surface Area 66.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 444.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol
Prediction Hob 1.0
Xlogp 4.1
Molecular Formula C22H28O6
Prediction Swissadme 0.0
Inchi Key IQBXVNSNERBTIG-QKKBWIMNSA-N
Fcsp3 0.3636363636363636
Logs -4.11
Rotatable Bond Count 10.0
Logd 3.145
Compound Name (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol
Prediction Hob Swissadme 0.0
Exact Mass 388.189
Formal Charge 0.0
Monoisotopic Mass 388.189
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 388.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.5074948571428575
Inchi InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3/t14-,21-/m0/s1
Smiles C[C@@H]([C@@H](C1=CC(=C(C=C1)OC)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 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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