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COCONUT Compound

(5S)-5-hexyloxolan-2-one

CNP0229807.2 · C10H18O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(5S)-5-hexyloxolan-2-one
IUPAC Name(5~{S})-5-hexyltetrahydrofuran-2-one
COCONUT IDCNP0229807.2
CAS107797-27-3
InChIKeyIFYYFLINQYPWGJ-VIFPVBQESA-N
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m0/s1
SMILESCCCCCC[C@H]1CCC(=O)O1

Properties

Molecular FormulaC10H18O2
Molecular Weight170.25
Exact Mass170.13068
Log P (ALogP)2.66
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.47
NP-likeness1.94

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassLactones
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassLactones
Chemical SubclassGamma butyrolactones

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (6)

  1. 10.1006/JFCA.2000.0968
  2. 10.1021/JF0402633
  3. 10.1021/JF60209A051
  4. 10.1080/00021369.1972.10860600
  5. 10.1271/BBB.70.958
  6. 10.1271/BBB1961.36.2585

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.