chempirical

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

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

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 Rhodiosin86831-54-1

Elsewhere

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