Aesculin

C₁₅H₁₆O₉CAS 531-75-9340.28 g/mol

Properties

Molecular formula: C₁₅H₁₆O₉
Molar mass: 340.28 g/mol
Exact mass: 340.0794 Da
Melting point: 205 °C (decomposes)
logP: -1.32Crippen estimate
Polar surface area: 149.8 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 3
Stereocentres: S, R, S, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 137 ECHA notifiers. Aggregated from 137 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

531-75-9

SMILES

O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1

InChIKey

XHCADAYNFIFUHF-TVKJYDDYSA-N

InChI

InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

Weigh it out

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

Names and synonyms

16 names · show all

2H-1-Benzopyran-2-one, 6-(β-D-glucopyranosyloxy)-7-hydroxy-
Esculin
6-(β-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one
Crataegin
6,7-Dihydroxycoumarin 6-glucoside
Enallachrome
Escosyl
Esculetin 6-β-D-glucoside
Esculoside
Polychrome
Vitamin C2
Esculine
Polychrom
(-)-Esculin
Esculetin 6-O-glucoside
6-(β-D-Glucopyranosyloxy)-7-hydroxycoumarin

Work with Aesculin

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

Scopolin531-44-275 % similar Skimmin93-39-070 % similar Fraxin524-30-159 % similar Nodakenin495-31-858 % similar Neomangiferin64809-67-254 % similar Galuteolin20344-46-153 % similar Swertianolin23445-00-353 % similar Luteolin 4′-O-glucoside6920-38-352 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia