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COCONUT Compound

5192-62-1

CNP0371588.0 · C7H8O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name5192-62-1
IUPAC Name4-hydroxy-3,6-dimethyl-pyran-2-one
COCONUT IDCNP0371588.0
InChIKeyVVBIGJOVPZMWGU-UHFFFAOYSA-N
InChIInChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3
SMILESCC1=CC(O)=C(C)C(=O)O1

Properties

Molecular FormulaC7H8O3
Molecular Weight140.14
Exact Mass140.04734
Log P (ALogP)0.96
TPSA50.44
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness0.94

Classification

NP PathwayPolyketides
NP SuperclassCyclic polyketides
NP Class2-pyrone derivatives
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyrans
Chemical SubclassPyranones and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (8)

  1. 10.1007/S10600-017-2064-6
  2. 10.1007/s10600-017-2064-6
  3. 10.1016/J.INDCROP.2012.02.029
  4. 10.1016/J.PHYTOCHEM.2008.02.013
  5. 10.1016/j.phytochem.2008.02.013
  6. 10.1039/c8np00092a
  7. 10.1074/JBC.M110357200
  8. 10.1074/jbc.M110357200

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.