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3,4-Dihydro-8-hydroxy-6-methoxy-(3R)-propylisocoumarin

PubChem CID: 15391028

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Compound Synonyms 3,4-Dihydro-8-hydroxy-6-methoxy-(3R)-propylisocoumarin, CHEMBL467191, CHEBI:210718, 3,4-dihydro-8-hydroxy-6-methoxy-(3r)-propyl-isocoumarin, (3R)-8-hydroxy-6-methoxy-3-propyl-3,4-dihydroisochromen-1-one
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 279.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3R)-8-hydroxy-6-methoxy-3-propyl-3,4-dihydroisochromen-1-one
Nih Violation False
Prediction Hob 1.0
Xlogp 3.3
Is Pains False
Molecular Formula C13H16O4
Prediction Swissadme 1.0
Inchi Key RYPQHAKCQSXFGH-SECBINFHSA-N
Fcsp3 0.4615384615384615
Rotatable Bond Count 3.0
Compound Name 3,4-Dihydro-8-hydroxy-6-methoxy-(3R)-propylisocoumarin
Prediction Hob Swissadme 1.0
Exact Mass 236.105
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 236.105
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 236.26
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.4407318705882357
Inchi InChI=1S/C13H16O4/c1-3-4-9-5-8-6-10(16-2)7-11(14)12(8)13(15)17-9/h6-7,9,14H,3-5H2,1-2H3/t9-/m1/s1
Smiles CCC[C@@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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