Rutin

C27H30O16CAS 153-18-4610.52 g/mol

Open in Covalent MOL file
OOOOHOOHOOHOHOHOOHOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O16
Molar mass
610.52 g/mol
Exact mass
610.1534 Da
Melting point
125 °C
logP
-1.69Crippen estimate
Polar surface area
269.4 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
6
Stereocentres
S, R, R, S, R, S, S, R, R, 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
153-18-4
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
IKGXIBQEEMLURG-NVPNHPEKSA-N
InChI
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

Weigh it out

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

Names and synonyms

53 names · show all
  • 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
  • Ilixanthin
  • Flavone, 3,3′,4′,5,5′,7-hexahydroxy-, (6-O-α-L-rhamnosyl-β-D-glucoside)
  • 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
  • C.I. 75730
  • Birutan
  • Eldrin
  • Globulariacitrin
  • Melin
  • Myrticalorin
  • Myrticolorin
  • Myticolorin
  • Osyritin
  • Osyritrin
  • Oxyritin
  • 3,3′,4′,5,7-Pentahydroxyflavone 3-rutinoside
  • Phytomelin
  • Quercetin 3-rutinoside
  • Rutabion
  • Rutinic acid
  • Rutoside
  • Sophorin
  • Tanrutin
  • Violaquercitrin
  • 3-Rutinosylquercetin
  • Quercetin 3-β-rutinoside
  • Quercetin 3-O-β-D-rutinoside
  • Globularicitrin
  • Paliuroside
  • Rutosid
  • Quercetin 3-O-rutinoside
  • 5,7,3′,4′-Tetrahydroxyflavonol-3-O-rutinoside
  • 3,3′,4′,5,7-Pentahydroxyflavone 3-O-rutinoside
  • Quercetin 3-O-β-rutinoside
  • Quercetin 3-rhamnoglucoside
  • Violaquercetrin
  • Ilixathin
  • NSC 9220
  • Quercetin 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranoside
  • Rutozid
  • 3-O-Rutinosylquercetin
  • Novarrutina
  • Quercetin 3-O-α-rhamnopyranosyl(1→6)-β-glucopyranoside
  • Yunxianggan
  • Quercetin 3-O-α-rhamnopyranosyl(1′′→6′)-β-D-glucopyranoside
  • Rutine
  • Quercetin 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside
  • Quercetin 3-O-α-L-rhamnopyranosyl-β-D-glucopyranoside
  • Quercetin rutinoside
  • Quercetin 3-O-α-rhamnopyranosyl-(1′′′→6′′)-β-glucopyranoside
  • Quercetin 6-O-α-L-rhamnosyl-β-D-glucoside
  • Quercetin 3-(6-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)
  • TCI-R 0035

Work with Rutin

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.

Rutin trihydrate250249-75-3Hydrate

Similar compounds

Alcesefoliside124151-38-890 % similar Kaempferol-3-O-rutinoside17650-84-988 % similar Narcissin604-80-886 % similar Quercitrin522-12-385 % similar Quercetin 3-O-gentiobioside7431-83-683 % similar Clitorin55804-74-580 % similar Typhaneoside104472-68-678 % similar Robinin301-19-978 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Kaempferol 3-O-sophoroside19895-95-5 Kaempferol 3-O-gentiobioside22149-35-5 2-(3,4-Dihydroxyphenyl)-8-(2-O-beta-L-galactopyranosyl-beta-D-glucopyranosyl)-5,7-dihydroxy-4H-1-benzopyran-4-one861691-37-4 Rhodiosin86831-54-1

Elsewhere

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