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COCONUT Compound

21651-62-7

CNP0391394.3 · C10H14O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name21651-62-7
IUPAC Name(4~{a}~{S},7~{S},7~{a}~{R})-4,7-dimethyl-5,6,7,7~{a}-tetrahydro-4~{a}~{H}-cyclopenta[c]pyran-1-one
COCONUT IDCNP0391394.3
InChIKeyZDKZHVNKFOXMND-NBEYISGCSA-N
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
SMILESCC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C

Properties

Molecular FormulaC10H14O2
Molecular Weight166.22
Exact Mass166.09938
Log P (ALogP)2.11
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness2.71

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassIridoids monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTerpene lactones

Reported in GR-MAPs Plants

Nepeta cataria as “Nepeta cataria” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (8)

  1. 10.1007/BF02150988
  2. 10.1016/S0031-9422(00)81839-7
  3. 10.1016/S0031-9422(00)84709-3
  4. 10.1016/S0031-9422(00)86089-6
  5. 10.1021/JA01851A019
  6. 10.1021/JO01307A016
  7. 10.1021/NP049647D
  8. 10.1055/S-2001-18851

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.