Gallocatechin gallate

CAS Registry Number®

5127-64-0
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CAS Name

Gallocatechin gallate

Molecular Formula

C22H18O11

Molecular Mass

458.37

Cite this Page

Gallocatechin gallate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5127-64-0 (retrieved 2024-04-19) (CAS RN: 5127-64-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    248-249 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1

InChIKey

InChIKey=WMBWREPUVVBILR-GHTZIAJQSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4

Canonical SMILES

O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
  • Gallocatechol, 3-gallate
  • Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-trans)-
  • Gallocatechol gallate
  • Gallic acid, ester with gallocatechol

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Deleted or Replaced CAS Registry Numbers

36291-30-2

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