chempirical

Marein

C21H22O11CAS 535-96-6450.40 g/mol

Open in Covalent MOL file
OOHOHOOHOHOHOOHOHOH
AcetalAlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C21H22O11
Molar mass
450.40 g/mol
Exact mass
450.1162 Da
Melting point
130–132 °C
logP
-0.42Crippen estimate
Polar surface area
197.4 Ų
H-bond donors / acceptors
8 / 11
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
535-96-6
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O
InChIKey
XGEYXJDOVMEJNG-HTFDPZBKSA-N
InChI
InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1

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Names and synonyms

6 names
  • 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-, (2E)-
  • 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-, (E)-
  • Chalcone, 2′,3,3′,4,4′-pentahydroxy-, 4′-β-D-glucopyranoside
  • (2E)-3-(3,4-Dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-2-propen-1-one
  • Glucopyranoside, okanin-4′, β-D-
  • Okanin 4′-O-β-D-glucopyranoside

Work with Marein

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

Isoliquiritin5041-81-664 % similar Plantamajoside104777-68-650 % similar Rhaponticin155-58-849 % similar Quercetagitrin548-75-447 % similar Isoliquiritin apioside120926-46-747 % similar Coniferin531-29-346 % similar 2,3,5,4′-Tetrahydroxystilbene 2-O-β-D-glucoside82373-94-246 % similar Calceolarioside B105471-98-546 % similar

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

Same formula

Astilbin29838-67-3 Flavanomarein577-38-8

Elsewhere

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