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[4-[(1S,2S)-1-acetyloxy-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl]-2-methoxyphenyl] acetate

PubChem CID: 162868289

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Topological Polar Surface Area 89.5
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 624.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [4-[(1S,2S)-1-acetyloxy-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl]-2-methoxyphenyl] acetate
Prediction Hob 1.0
Xlogp 4.5
Molecular Formula C25H30O8
Prediction Swissadme 0.0
Inchi Key BFYDTEUVGMCOJP-IZHWHUGBSA-N
Fcsp3 0.36
Logs -5.07
Rotatable Bond Count 13.0
Logd 3.014
Compound Name [4-[(1S,2S)-1-acetyloxy-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl]-2-methoxyphenyl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 458.194
Formal Charge 0.0
Monoisotopic Mass 458.194
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 458.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.91623430909091
Inchi InChI=1S/C25H30O8/c1-8-9-18-12-22(29-6)25(23(13-18)30-7)31-15(2)24(33-17(4)27)19-10-11-20(32-16(3)26)21(14-19)28-5/h8,10-15,24H,1,9H2,2-7H3/t15-,24+/m0/s1
Smiles C[C@@H]([C@H](C1=CC(=C(C=C1)OC(=O)C)OC)OC(=O)C)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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