Reynoutrin

C20H18O11CAS 549-32-6434.35 g/mol

Open in Covalent MOL file
OOOHOHOOHOHOHOOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C20H18O11
Molar mass
434.35 g/mol
Exact mass
434.0849 Da
Melting point
201–203 °C
logP
0.10Crippen estimate
Polar surface area
190.3 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
3
Stereocentres
S, R, S, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
549-32-6
SMILES
O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
PZZRDJXEMZMZFD-BWYUNELBSA-N
InChI
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1

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

Names and synonyms

9 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(β-D-xylopyranosyloxy)-
  • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(β-D-xylopyranosyloxy)-4H-1-benzopyran-4-one
  • Reinutrin
  • 3,3′,4′,5,7-Pentahydroxyflavone 3β-D-xylopyranoside
  • Quercetin 3-β-D-xylopyranoside
  • Quercetin-3-O-β-D-xylopyranoside
  • Quercetin 3-O-β-xyloside
  • Quercetin 3-O-β-D-xyloside
  • Quercetin 3-O-β-xylopyranoside

Work with Reynoutrin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Guaijaverin22255-13-6Diastereomer

Similar compounds

Isoquercitrin21637-25-273 % similar Quercetin 3-O-gentiobioside7431-83-671 % similar Isoquercetin482-35-970 % similar Hyperoside482-36-070 % similar Quercitrin522-12-369 % similar Rutin153-18-469 % similar Leucoside27661-51-467 % similar Rutin trihydrate250249-75-366 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Avicularin572-30-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook