chempirical

2′′-O-Galloylhyperin

C28H24O16CAS 53209-27-1616.48 g/mol

Open in Covalent MOL file
OOOOHOHOHOOHOOOHOHOHOHHOOH
AcetalAlcoholEsterEtherPhenol

Properties

Molecular formula
C28H24O16
Molar mass
616.48 g/mol
Exact mass
616.1064 Da
logP
0.44Crippen estimate
Polar surface area
277.3 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
6
Stereocentres
R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
53209-27-1
SMILES
O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey
PXGWEUQZDRUMRE-UNZYZCBSSA-N
InChI
InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-β-D-galactopyranosyl]oxy]-
  • Benzoic acid, 3,4,5-trihydroxy-, 2′-ester with 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
  • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-β-D-galactopyranosyl]oxy]-4H-1-benzopyran-4-one
  • Quercetin 3-β-galactoside-2′′-gallate
  • Quercetin 3-O-(2′-galloyl)-β-D-galactopyranoside
  • 2′′-O-Galloylhyperoside

Work with 2′′-O-Galloylhyperin

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

Quercetin 3-O-sophoroside18609-17-175 % similar Avicularin572-30-574 % similar Isoquercetin482-35-973 % similar Hyperoside482-36-073 % similar Myricetin 3-O-galactoside15648-86-969 % similar Quercetin 3-O-gentiobioside7431-83-668 % similar Kaempferol 3-O-sophoroside19895-95-566 % similar Isoquercitrin21637-25-265 % similar

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

Elsewhere

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