Cas no 574747-58-3 (Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester)

Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester structure
574747-58-3 structure
Product Name:Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester
CAS No:574747-58-3
MF:C24H24O13
MW:520.439568519592
CID:5579542
PubChem ID:10951440
Update Time:2024-03-01

Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester
    • H8UKK3KS79
    • methyl 4-O-galloylchlorogenate
    • (1R,2R,4S,6R)-2-(((2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl 3,4,5-trihydroxybenzoate
    • 574747-58-3
    • CHEMBL459400
    • UNII-H8UKK3KS79
    • Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester
    • Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester
    • (-)-Methyl 4-O-galloylchlorogenate
    • Inchi： 1S/C24H24O13/c1-35-23(33)24(34)9-17(29)21(37-22(32)12-7-15(27)20(31)16(28)8-12)18(10-24)36-19(30)5-3-11-2-4-13(25)14(26)6-11/h2-8,17-18,21,25-29,31,34H,9-10H2,1H3/b5-3+/t17-,18-,21-,24+/m1/s1
    • InChI Key： VMLJFBIJZLTOFL-IVBQVISXSA-N
    • SMILES： C(O[C@@H]1[C@H](O)C[C@@](O)(C(OC)=O)C[C@H]1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)(=O)C1=CC(O)=C(O)C(O)=C1

Computed Properties

  • Exact Mass: 520.12169082g/mol
  • Monoisotopic Mass: 520.12169082g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 9
  • Complexity: 850
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.1
  • Topological Polar Surface Area: 221?2

Experimental Properties

  • Density: 1.67±0.1 g/cm3(Predicted)
  • Melting Point: 183-185 °C
  • Boiling Point: 823.4±65.0 °C(Predicted)
  • pka: 7.88±0.25(Predicted)

Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester Related Literature

Related Categories

574747-58-3 (Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxy-4-(methoxycarbonyl)cyclohexyl ester) Related Products

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