chempirical

Oenin

C23H25ClO12CAS 7228-78-6528.89 g/mol

Open in Covalent MOL file
OO+OHHOOOHOHOOHOHOO−HCl
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C23H25ClO12
Molar mass
528.89 g/mol
Exact mass
528.1035 Da
logP
0.48Crippen estimate
Polar surface area
192.7 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
7228-78-6
SMILES
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-].Cl
InChIKey
YDIKCZBMBPOGFT-DIONPBRTSA-N
InChI
InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19-,20+,21-,23-;/m1./s1

Weigh it out

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

Names and synonyms

15 names · show all
  • Malvidin 3-O-β-D-glucopyranoside
  • NSC 70532
  • 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride (1:1)
  • Enin
  • 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride
  • Malvidin 3-monoglucoside
  • Malvidin 3-β-D-glucopyranoside
  • Cyclamin (anthocyanin)
  • Enoside
  • Malvidin 3-glucoside
  • Cyclamin
  • Malvidin 3-O-glucoside
  • Malvidin 3-β-D-monoglucoside
  • Malvidol 3-monoglucoside
  • Malvinidin 3-glucoside

Work with Oenin

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

Malvidin 3,5-diglucoside16727-30-388 % similar Ideain27661-36-572 % similar Chrysanthemin7084-24-472 % similar Pelargonidin 3-glucoside18466-51-864 % similar Malvidin643-84-563 % similar (+)-Piresil-4-O-beta-D-glucopyraside69251-96-346 % similar Delphinidin chloride528-53-045 % similar Glycitin40246-10-444 % similar

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

Elsewhere

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