Armillarisin A

C₁₂H₁₀O₅CAS 53696-74-5234.21 g/mol

Open in Covalent MOL file

Alcohol Ketone Phenol

Properties

Molecular formula: C₁₂H₁₀O₅
Molar mass: 234.21 g/mol
Exact mass: 234.0528 Da
Melting point: 245 °C
logP: 1.19Crippen estimate
Polar surface area: 87.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Identifiers

CAS number

53696-74-5

SMILES

CC(=O)c1cc2c(CO)cc(O)cc2oc1=O

InChIKey

XVZWWNMZVZWQKU-UHFFFAOYSA-N

InChI

InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

2H-1-Benzopyran-2-one, 3-acetyl-7-hydroxy-5-(hydroxymethyl)-
3-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-1-benzopyran-2-one
3-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one
3-Acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one

Work with Armillarisin A

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

3-Acetylcoumarin3949-36-845 % similar Psoralidin18642-23-438 % similar Coumestrol479-13-037 % similar 7-Hydroxycoumarin-3-carboxylic acid779-27-137 % similar Urolithin A1143-70-037 % similar 3,5-Dihydroxyacetophenone51863-60-636 % similar Coumarin 33455804-67-635 % similar Urolithin B1139-83-935 % similar

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

Same formula

7-Methoxycoumarin-4-acetic acid62935-72-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook