chempirical

Fraxin

C16H18O10CAS 524-30-1370.31 g/mol

Open in Covalent MOL file
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AcetalAlcoholEtherPhenol

Properties

Molecular formula
C16H18O10
Molar mass
370.31 g/mol
Exact mass
370.0900 Da
Melting point
200 °C
logP
-1.31Crippen estimate
Polar surface area
159.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
524-30-1
SMILES
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey
CRSFLLTWRCYNNX-QBNNUVSCSA-N
InChI
InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1

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Names and synonyms

6 names
  • 2H-1-Benzopyran-2-one, 8-(β-D-glucopyranosyloxy)-7-hydroxy-6-methoxy-
  • 8-(β-D-Glucopyranosyloxy)-7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
  • Fraxetol 8-glucoside
  • Fraxetin 8-β-D-glucopyranoside
  • Fraxoside
  • 7,8-Dihydroxy-6-methoxycoumarin 8-β-D-glucopyranoside

Work with Fraxin

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

Scopolin531-44-268 % similar Aesculin531-75-959 % similar Isofraxidin486-21-559 % similar Skimmin93-39-058 % similar Acanthoside B7374-79-053 % similar Fraxetin574-84-553 % similar Syringin118-34-350 % similar Homoplantaginin17680-84-149 % similar

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

Elsewhere

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