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COCONUT Compound

Baldrinal

CNP0292970.0 · C12H10O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameBaldrinal
IUPAC Name(7-formylcyclopenta[c]pyran-4-yl)methyl acetate
COCONUT IDCNP0292970.0
CAS18234-46-3
InChIKeyQIUOVIRIFZOCLL-UHFFFAOYSA-N
InChIInChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3
SMILESCC(=O)OCC1=COC=C2C(C=O)=CC=C12

Properties

Molecular FormulaC12H10O4
Molecular Weight218.21
Exact Mass218.05791
Log P (ALogP)2.26
TPSA56.51
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.59
NP-likeness1.13

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassIridoids monoterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (7)

  1. 10.1002/(SICI)1099-1565(200005/06)11:3<179::AID-PCA515>3.0.CO;2-5
  2. 10.1002/food.19880321030
  3. 10.1007/BF02972980
  4. 10.1016/0378-8741(88)90123-7
  5. 10.1016/S0944-7113(98)80032-9
  6. 10.1080/10286020.2011.618804
  7. 10.2478/v10136-009-0002-z

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.