chempirical

Quercetin dihydrate

C15H14O9CAS 6151-25-3338.27 g/mol

Open in Covalent MOL file
H2OH2OOOHOHOHOHOOH
Phenol

Properties

Molecular formula
C15H14O9
Molar mass
338.27 g/mol
Exact mass
338.0638 Da
Density
1.68 g/mL
logP
0.34Crippen estimate
Polar surface area
194.4 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
1

Identifiers

CAS number
6151-25-3
SMILES
O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey
GMGIWEZSKCNYSW-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2

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Names and synonyms

5 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, hydrate (1:2)
  • Flavone, 3,3′,4′,5,7-pentahydroxy-, dihydrate
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, dihydrate
  • 3,3′,4′,5,7-Pentahydroxyflavone dihydrate
  • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate

Work with Quercetin dihydrate

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

Quercetin117-39-593 % similar Kaempferol520-18-375 % similar Myricetin529-44-273 % similar Galangin548-83-470 % similar Quercetagetin90-18-669 % similar Isorhamnetin480-19-369 % similar Tamarixetin603-61-269 % similar Kaempferide491-54-365 % similar

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

Elsewhere

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