Isoquercitrin

C₂₁H₂₀O₁₂CAS 21637-25-2464.38 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₁H₂₀O₁₂
Molar mass: 464.38 g/mol
Exact mass: 464.0955 Da
Melting point: 226 °C
logP: -0.54Crippen estimate
Polar surface area: 210.5 Å²
H-bond donors / acceptors: 8 / 12
Rotatable bonds: 5
Stereocentres: S, R, R, R, Rin SMILES atom order

Identifiers

CAS number

21637-25-2

SMILES

O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

InChIKey

OPJZLUXFQFQYAI-GNPVFZCLSA-N

InChI

InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1

Weigh it out

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

Names and synonyms

8 names

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucofuranosyloxy)-5,7-dihydroxy-
Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-β-D-glucofuranoside
2-(3,4-Dihydroxyphenyl)-3-(β-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
Quercetin 3-(β-D-glucofuranoside)
Isoquercitroside
Isotrifoliin
Quercetin 3-O-β-D-glucofuranoside
Isoquercitrozide

Work with Isoquercitrin

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

Avicularin572-30-580 % similar Quercetin 3-O-sophoroside18609-17-178 % similar Guaijaverin22255-13-673 % similar Reynoutrin549-32-673 % similar Quercetin 3-O-gentiobioside7431-83-672 % similar Quercitrin522-12-370 % similar Juglanin5041-67-869 % similar Astragalin480-10-468 % similar

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

Same formula

Myricitrin17912-87-7 Isoquercetin482-35-9 Hyperoside482-36-0 Quercetin 7-O-glucoside491-50-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook