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COCONUT Compound

ISOMALTOL

CNP0270989.0 · C6H6O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameISOMALTOL
IUPAC Name1-(3-hydroxy-2-furyl)ethanone
COCONUT IDCNP0270989.0
CAS3420-59-5, 88511-92-6
InChIKeyHPIGCVXMBGOWTF-UHFFFAOYSA-N
InChIInChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
SMILESCC(=O)C1=C(O)C=CO1

Properties

Molecular FormulaC6H6O3
Molecular Weight126.11
Exact Mass126.03169
Log P (ALogP)1.19
TPSA50.44
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness0.28

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassFurans
Chemical SubclassFuroic acid and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (5)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1016/J.JEP.2005.12.015
  3. 10.1021/ACS.JNATPROD.6B00478
  4. 10.1021/acs.jnatprod.6b00478
  5. 10.1080/10412905.1990.9697860

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.