chempirical

Skimmin

C15H16O8CAS 93-39-0324.29 g/mol

Open in Covalent MOL file
OOOOHOHOHHOO
AcetalAlcoholEther

Properties

Molecular formula
C15H16O8
Molar mass
324.29 g/mol
Exact mass
324.0845 Da
Melting point
220 °C
logP
-1.03Crippen estimate
Polar surface area
129.6 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
3
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
93-39-0
SMILES
O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
InChIKey
VPAOSFFTKWUGAD-TVKJYDDYSA-N
InChI
InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • 2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)-
  • 7-(β-D-Glucopyranosyloxy)-2H-1-benzopyran-2-one
  • 7-Hydroxycoumarin 7-glucoside
  • Skimmine
  • Umbelliferone glucoside
  • Umbelliferone β-D-glucopyranoside
  • Umbelliferone 7-O-β-D-glucopyranoside
  • Umbelliferone 7-β-D-glucoside
  • Skimin
  • 7-(β-D-Glucosyloxy)coumarin
  • NSC 267696
  • Umbelliferone 7-O-β-D-glucoside
  • Coumarin 7-O-β-D-glucoside
  • 7-O-β-D-Glucopyranosyl-umbelliferone

Work with Skimmin

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

4-Methylumbelliferyl α-D-glucopyranoside17833-43-169 % similar 4-Methylumbelliferyl β-D-glucopyranoside18997-57-469 % similar 4-Methylumbelliferyl α-D-mannopyranoside28541-83-569 % similar 4-Methylumbelliferyl α-D-galactopyranoside38597-12-569 % similar 4-Methylumbelliferyl β-D-galactopyranoside6160-78-769 % similar Scopolin531-44-268 % similar 4-Methylumbelliferyl β-cellobioside72626-61-062 % similar 2-Naphthalenyl β-D-galactopyranoside33993-25-862 % similar

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

Elsewhere

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