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(2R)-2beta-(4-Methoxy-1,3-benzodioxole-6-yl)-3alpha-methyl-5-(1-propenyl)-7-methoxy-2,3-dihydrobenzofuran

PubChem CID: 52326144

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Compound Synonyms 1613723-68-4, (2R)-2beta-(4-Methoxy-1,3-benzodioxole-6-yl)-3alpha-methyl-5-(1-propenyl)-7-methoxy-2,3-dihydrobenzofuran, 4-methoxy-6-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole, Maceneolignan B, 4-Methoxy-6-((2R,3R)-7-methoxy-3-methyl-5-((E)-prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)benzo[d][1,3]dioxole, AKOS040735650
Topological Polar Surface Area 46.2
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 509.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 4-methoxy-6-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Prediction Hob 1.0
Xlogp 4.5
Molecular Formula C21H22O5
Prediction Swissadme 1.0
Inchi Key UIWUAELYQAENKN-OTBILJLCSA-N
Fcsp3 0.3333333333333333
Logs -6.127
Rotatable Bond Count 4.0
Logd 3.774
Compound Name (2R)-2beta-(4-Methoxy-1,3-benzodioxole-6-yl)-3alpha-methyl-5-(1-propenyl)-7-methoxy-2,3-dihydrobenzofuran
Prediction Hob Swissadme 1.0
Exact Mass 354.147
Formal Charge 0.0
Monoisotopic Mass 354.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 354.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Esol -4.981330861538462
Inchi InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3/b6-5+/t12-,19-/m1/s1
Smiles C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C(=C3)OC)OCO4
Nring 4.0
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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