Cas no 298700-56-8 (Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester)

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester structure
298700-56-8 structure
Product Name:Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester
CAS No:298700-56-8
MF:C23H20O11
MW:472.398307800293
CID:249305
PubChem ID:12097240
Update Time:2025-04-19

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester
    • (-)-EGCG-3'-O-ME
    • (-)-EPIGALLOCATECHIN-3'-O-METHYL ETHER GALLATE
    • SCHEMBL13337347
    • [(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
    • 298700-56-8
    • CHEMBL1091803
    • Inchi： 1S/C23H20O11/c1-32-18-5-9(2-16(28)21(18)30)22-19(8-12-13(25)6-11(24)7-17(12)33-22)34-23(31)10-3-14(26)20(29)15(27)4-10/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
    • InChI Key： GSZHJJBYEUDSFV-DENIHFKCSA-N
    • SMILES： O1C2C=C(C=C(C=2C[C@H]([C@H]1C1C=C(C(=C(C=1)OC)O)O)OC(C1C=C(C(=C(C=1)O)O)O)=O)O)O

Computed Properties

  • Exact Mass: 472.10100
  • Monoisotopic Mass: 472.10056145g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 5
  • Complexity: 694
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 186?2

Experimental Properties

  • PSA: 186.37000
  • LogP: 2.53620

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Diethyl ether ;  3.5 h, -50 °C
1.2 Reagents: Acetic acid
Reference
Synthesis of methyl derivatives of epigallocatechin gallate (EGCg) and their stabilities
Yanase, Emiko; et al, ITE Letters on Batteries, 2005, 6(1), 34-37

Production Method 2

Reaction Conditions
1.1 Reagents: Magnesium chloride ,  Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, inner salt Solvents: Water ;  1 h, pH 7.5, 35 °C
1.2 Reagents: Hydrochloric acid Solvents: Water
Reference
Analysis on the EGCG methylated derivatives produced from EGCG catalyzed by EGCG-O-methyltransferase
Lu, Haipeng; et al, Chaye Kexue, 2012, 32(2), 100-106

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester Raw materials

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester Preparation Products

Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester Related Literature

298700-56-8 (Benzoic acid,3,4,5-trihydroxy-,(2R,3R)-2-(3,4-dihydroxy-5-methoxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-ylester) Related Products

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