(2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | CAS No. 4233-96-9

(2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

Basic Information

CAS Number

4233-96-9

Molecular Formula

C22H18O11

Molecular Weight

458.38 g/mol

AD

Basic Physical Properties

Physical State

White powder

Boiling Point

920.9 °C at 760 mmHg

Density

1.6850

Flash Point

325.2 °C

Solubility

Methanol; Acetontrile; Water; DMSO

Refractive Index

1.857

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

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+/m1/s1

InChIKey

WMBWREPUVVBILR-NQIIRXRSSA-N

LogP

2.2332

Topological Polar Surface Area

197.36999999999998 Ų

Hydrogen Bond Donor/Acceptor

8 / 11

Complexity

667

Safety Information

View Safety Information

GHS Hazard Pictograms

H302H302
H315H315
H319H319
H335H335

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Storage Conditions

2-8℃

Synonyms & References

English

  • (2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
  • Gallocatechol, 3-gallate, (-)-
  • (-)-Gallocatechin gallate
  • Gallocatechin gallate, (-)-
  • (-)-Gallocatechol gallate
  • NVP-XAA 225
  • (-)-Gallocatechin gallate, analytical standard
  • (-)-gallocatechin-3-O-gallate
  • (2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
  • A11681
  • BDBM50236531
  • CHEMBL264938
  • IRW3C4Y31Q
  • CHEBI:95002
  • (2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
  • (-)-Gallocatechin gallate, from green tea, >=98% (HPLC)
  • DTXSID20195144
  • Q-100471
  • (-)-Gallocatechin 3-O-gallate
  • CCG-269313
  • Gallocatechingallate(-GCG)
  • Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2S-trans)-
  • ent-Gallocatechin 3-gallate
  • UNII-IRW3C4Y31Q
  • Q27166763
  • GCG
  • 1ST40201
  • BRD-K19216856-001-01-9
  • BS-50638
  • 4233-96-9
  • CHEBI:156271

MDL Number

MFCD00214298

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