Cas no 89886-30-6 (3,4-DCQA)

3,4-DCQA structure
3,4-DCQA structure
Product Name:3,4-DCQA
CAS No:89886-30-6
MF:C25H24O12
MW:516.450868606567
CID:2082134
PubChem ID:6474309
Update Time:2025-04-21

3,4-DCQA Chemical and Physical Properties

Names and Identifiers

    • 3,4-DCQA
    • 3,4-diCQA
    • 3,4-di-O-caffeoyl quinic acid
    • 3,4-di-O-caffeoyl-L-quinic acid
    • 3,4-di-O-caffeoylquinic acid
    • 3,4-di-O-caffeoyl-quinic acid
    • 3,4-di-trans-caffeoylquinic acid
    • 3,4-O-dicaffeyoylquinic acid
    • 4,5-diCQA
    • 4,5-di-CQA
    • 4,5-di-O-(E)-caffeoylquinic acid
    • 4,5-di-O-caffeoyl quinic acid
    • 4,5-Di-O-caffeoylquinic acid, >=85% (LC/MS-ELSD)
    • CCG-269823
    • ACon1_000313
    • CS-3771
    • UNII-E57A0DKE0B
    • NSC-649410
    • HY-N0058
    • Isochlorogenic acid b
    • Isochlorogenic acid C(4,5')
    • (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
    • AC-6052
    • Q27276885
    • (1R,3R,4S,5R)-3,4-bis(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,5-dihydroxycyclohexanecarboxylic acid
    • 1ST15169
    • 3,4-di-O-caffeoylquinicacid
    • Isochlorogenic acid C(4,5)
    • Isochlorogenic acid C
    • (1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylicacid
    • 4,5-Dicaffeoylquinic acid
    • 4,5-DCQA
    • SCHEMBL15396049
    • NCGC00180681-01
    • NCGC00180681-02
    • (1R,3R,4S,5R)-3,4-Bis((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,5-dihydroxycyclohexanecarboxylic acid
    • AKOS025402182
    • CHEMBL177126
    • BDBM50056908
    • 4,5-Bis(3,4-dihydroxycinnamoyl)quinic acid
    • Q-100399
    • CHEBI:141136
    • NCGC00180681-03
    • (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
    • E57A0DKE0B
    • 89886-30-6
    • 14534-61-3
    • Cyclohexanecarboxylic acid,3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-,(1R,3R,4S,5R)-
    • 4,5-Dicaffeoylquinic acids
    • (1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
    • 4,5-Di-O-caffeoylquinic acid
    • isochlorogenic-acid-c
    • MFCD10566623
    • (4S,1R,3R,5R)-3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid
    • 57378-72-0
    • Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1R,3R,4S,5R)-
    • methyl-3,5-di-O-caffeoylquinate
    • 3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid
    • s9034
    • AS-74958
    • (1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
    • Isochlorogenic acid b
    • (-)-4,5-Dicaffeoyl quinic acid
    • 4,5-Dicaffeoylquinic acid (CAS)
    • sochlorogenic acid c
    • 3,4-Dicaffeoylquinic acid (CAS)
    • 4,5-Di-O-trans-caffeoyl quinic acid
    • 3,4-Dicaffeoylquinic acid
    • 4,5-Dicaffeoylquinic acid (Standard)
    • DA-74546
    • HY-N0058R
    • DA-70040
    • Isochlorogenic acid C?
    • FD64832
    • Inchi: 1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
    • InChI Key: UFCLZKMFXSILNL-RVXRWRFUSA-N
    • SMILES: O(C(/C=C/C1C=CC(=C(C=1)O)O)=O)[C@@H]1C[C@@](C(=O)O)(C[C@H]([C@@H]1OC(/C=C/C1C=CC(=C(C=1)O)O)=O)O)O

Computed Properties

  • Exact Mass: 516.12677620g/mol
  • Monoisotopic Mass: 516.12677620g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 9
  • Complexity: 887
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.5
  • Topological Polar Surface Area: 211?2
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