4-[4-[[2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]phenyl]-2-butanone

CAS Registry Number®

105274-14-4

CAS Name

4-[4-[[2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]phenyl]-2-butanone

Molecular Formula

C30H30O15

Molecular Mass

630.55

Cite this Page

4-[4-[[2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]phenyl]-2-butanone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=105274-14-4 (retrieved 2024-11-25) (CAS RN: 105274-14-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3/t22-,25-,26+,27-,30-/m1/s1

InChIKey

InChIKey=GLAXWGBAKGLFEU-FRLFRUAOSA-N

SMILES

O([C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)O1)C4=CC=C(CCC(C)=O)C=C4

Canonical SMILES

O=C(OCC1OC(OC2=CC=C(C=C2)CCC(=O)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1O)C4=CC(O)=C(O)C(O)=C4

Other Names for this Substance

  • 2-Butanone, 4-[4-[[2,6-bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]phenyl]-
  • Benzoic acid, 3,4,5-trihydroxy-, 2′,6′-diester with 4-[4-(β-D-glucopyranosyloxy)phenyl]-2-butanone
  • 4-[4-[[2,6-Bis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]phenyl]-2-butanone

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