Cas no 109008-79-9 ((3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid)

(3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid structure
109008-79-9 structure
Product Name:(3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CAS No:109008-79-9
MF:C35H28O22
MW:800.583632469177
CID:145221
PubChem ID:124020
Update Time:2025-04-19

(3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
    • 1,3,4,5-tetra-O-galloylquinic acid
    • (3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid
    • 1,3,4,5-Tetragqa
    • Benzoic acid, 3,4,5-trihydroxy-, tetramol. ester, 5-carboxy-2,3,5-trihydroxycyclohexyl ester, (1alpha,2beta,3beta,5beta)-
    • DTXSID001295892
    • NSC692278
    • DTXSID70910965
    • 1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
    • NSC-692278
    • 1,4,5-tetra-O-galloylquinic acid
    • CHEMBL36985
    • 1,3,4,5-TetragGQA
    • BDBM50469586
    • 109008-79-9
    • 123166-70-1
    • 1,3,4,5 Tetra-O-Galloylquinic Acid
    • Inchi： 1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)/t23-,24-,29?,35?/m1/s1
    • InChI Key： JQVXKQDWMIXILH-JHZIIMIVSA-N
    • SMILES： O(C(C1C=C(C(=C(C=1)O)O)O)=O)C1(C(=O)O)C[C@H](C([C@@H](C1)OC(C1C=C(C(=C(C=1)O)O)O)=O)OC(C1C=C(C(=C(C=1)O)O)O)=O)OC(C1C=C(C(=C(C=1)O)O)O)=O

Computed Properties

  • Exact Mass: 800.10704
  • Monoisotopic Mass: 800.10722252g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 13
  • Hydrogen Bond Acceptor Count: 22
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 13
  • Complexity: 1370
  • 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: 2.3
  • Topological Polar Surface Area: 385?2

Experimental Properties

  • PSA: 385.26

(3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid Related Literature

Related Categories

109008-79-9 ((3R,5R)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid) Related Products

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