3-[[6-O-[2-[(Carboxycarbonyl)oxy]-2-oxoacetyl]-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride (1:1)

CAS Registry Number®

398454-26-7
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CAS Name

3-[[6-O-[2-[(Carboxycarbonyl)oxy]-2-oxoacetyl]-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride (1:1)

Molecular Formula

C25H21O17.Cl

Cite this Page

3-[[6-O-[2-[(Carboxycarbonyl)oxy]-2-oxoacetyl]-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=398454-26-7 (retrieved 2024-09-19) (CAS RN: 398454-26-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H20O17.ClH/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34;/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37);1H/t16-,17-,18+,19-,25-;/m1./s1

InChIKey

InChIKey=LKTZGEPWDRQYHO-VNPMRUNJSA-N

SMILES

O(C=1C(=[O+]C2=C(C1)C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3)[C@@H]4O[C@H](COC(C(OC(C(O)=O)=O)=O)=O)[C@@H](O)[C@H](O)[C@H]4O.[Cl-]

Canonical SMILES

[Cl-].O=C(O)C(=O)OC(=O)C(=O)OCC1OC(OC2=CC=3C(O)=CC(O)=CC3[O+]=C2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O

Other Names for this Substance

  • 1-Benzopyrylium, 3-[[6-O-[2-[(carboxycarbonyl)oxy]-2-oxoacetyl]-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, chloride (1:1)
  • 1-Benzopyrylium, 3-[[6-O-[[(carboxycarbonyl)oxy]oxoacetyl]-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, chloride
  • 3-[[6-O-[2-[(Carboxycarbonyl)oxy]-2-oxoacetyl]-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride (1:1)