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Ideain

C21H21ClO11CAS 27661-36-5484.84 g/mol

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HClO−O+OHHOOOHOHOHOOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H21ClO11
Molar mass
484.84 g/mol
Exact mass
484.0772 Da
logP
0.17Crippen estimate
Polar surface area
194.4 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
4
Stereocentres
S, R, R, S, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
27661-36-5
SMILES
Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey
YTMNONATNXDQJF-QSLGVYCOSA-N
InChI
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1

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Names and synonyms

15 names · show all
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride (1:1)
  • Idein
  • 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride
  • Idaein
  • Ideanin
  • Cyanidin 3-galactoside
  • Cyanidin 3-O-galactoside
  • 3-(Galactosyloxy)-3′,4′,5,7-tetrahydroxyflavylium chloride
  • Cyanidin 3-monogalactoside
  • Cyanidin galactoside
  • 3-O-(β-D-Galactopyranosyl)cyanidin
  • Cyanidin 3-O-β-D-galactopyranoside
  • Cyanindin-3-gal
  • Idein chloride
  • Cyanidin 3-O-β-galactopyranoside

Work with Ideain

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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.

Chrysanthemin7084-24-4Diastereomer

Similar compounds

Pelargonidin 3-glucoside18466-51-876 % similar Oenin7228-78-672 % similar Malvidin 3,5-diglucoside16727-30-362 % similar Cyanidin chloride528-58-550 % similar Luteolinidin1154-78-548 % similar Pelargonidin134-04-347 % similar Piceatannol 3'-O-glucoside94356-26-046 % similar Galuteolin20344-46-143 % similar

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

Elsewhere

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