chempirical

Pogostone

C12H16O4CAS 23800-56-8224.26 g/mol

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OHOOO
KetonePhenol

Properties

Molecular formula
C12H16O4
Molar mass
224.26 g/mol
Exact mass
224.1049 Da
logP
2.27Crippen estimate
Polar surface area
67.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Identifiers

CAS number
23800-56-8
SMILES
Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1
InChIKey
AJFJTORMMHWKFW-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3

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Names and synonyms

5 names
  • 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-
  • 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methylvaleryl)-
  • 4-Hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one
  • Dhelwangin
  • 4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyrone

Work with Pogostone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phloretin60-82-233 % similar Flopropione2295-58-133 % similar Isobutyl gallate3856-05-131 % similar 4-Methylpentanoic acid646-07-131 % similar Isoamyl salicylate87-20-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone106797-53-9 Benzo-12-crown-414174-08-4 Ethyl 3,4-dimethoxybenzeneacetate18066-68-7 2-Phenyl-1,3-dioxane-5,5-dimethanol2425-41-4 3,4-Diethoxybenzeneacetic acid38464-04-9 1,3-Adamantanedicarboxylic acid39269-10-8 Olivetolic acid491-72-5 Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-8

Elsewhere

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