chempirical

Quercitrin

C21H20O11CAS 522-12-3448.38 g/mol

Open in Covalent MOL file
OOHOHOOOHHOOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H20O11
Molar mass
448.38 g/mol
Exact mass
448.1006 Da
Melting point
170 °C
logP
0.49Crippen estimate
Polar surface area
190.3 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
3
Stereocentres
S, S, R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 3 ECHA notifiers. Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
522-12-3
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
OXGUCUVFOIWWQJ-HQBVPOQASA-N
InChI
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

Weigh it out

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

Names and synonyms

20 names · show all
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
  • 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
  • C.I. 75720
  • 3,3′,4′,5,7-Pentahydroxyflavone 3-α-L-rhamnoside
  • Quercetin 3-α-L-rhamnoside
  • Quercimelin
  • Quercitroside
  • Quercetin 3-rhamnoside
  • Quercetin 3-O-α-L-rhamnoside
  • Quercetin 3-O-α-L-rhamnopyranoside
  • NSC 9221
  • WA 17779
  • 3-O-α-L-Rhamnopyranosylquercetin
  • Quercetin rhamnoside
  • 5,7,3′,4′-Tetrahydroxyflavone 3-O-α-L-rhamnoside
  • Quercetin 3-α-rhamnoside
  • Quercetin 3-O-rhamnoside
  • Quercetin 3-O-α-rhamnopyranoside
  • Quercetin 3-O-α-rhamnoside
  • Quercetin 3-rhamnopyranoside

Work with Quercitrin

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

Afzelin482-39-386 % similar Rutin153-18-485 % similar Myricitrin17912-87-782 % similar Rutin trihydrate250249-75-381 % similar Alcesefoliside124151-38-876 % similar Isoquercetin482-35-975 % similar Hyperoside482-36-075 % similar Kaempferitrin482-38-275 % similar

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

Same formula

Kaempferol 7-O-glucoside16290-07-6 Galuteolin20344-46-1 Quercetin 7-O-rhamnoside22007-72-3 Orientin28608-75-5 Isoorientin4261-42-1 Astragalin480-10-4 Cynaroside5373-11-5 Luteolin 4′-O-glucoside6920-38-3

Elsewhere

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