Cas no 342811-68-1 ((E)-5-O-caffeoylquinic acid)

(E)-5-O-caffeoylquinic acid structure
(E)-5-O-caffeoylquinic acid structure
Product Name:(E)-5-O-caffeoylquinic acid
CAS No:342811-68-1
MF:C16H18O9
MW:354.308725833893
CID:2080485
PubChem ID:5280633
Update Time:2025-04-21

(E)-5-O-caffeoylquinic acid Chemical and Physical Properties

Names and Identifiers

    • (E)-5-O-caffeoylquinic acid
    • 3-CQA
    • 3-O-(trans-caffeoyl)quinic acid
    • 3-O-caffeoylquinic acid
    • 3-O-caffeoyl-quinic acid
    • 3-O-trans-caffeoylquininc acid
    • 5-CQA
    • 5-O-caffeoyl-quinic acid
    • chlorogenic acid
    • neochlorogenic acid
    • trans 5-o-caffeoylquinic acid
    • Cyclohexanecarboxylic acid,3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,(1R,3R,4S,5R)-
    • trans-5-O-caffeoyl-D-quinate
    • 3-O-(E)-CAFFEOYLQUINIC ACID
    • (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • neochlorogenic_acid
    • Neochlorogenic acid, from Lonicera japonica, >=98.0% (HPLC)
    • (1R,3R,4S,5R)-3-((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • UNII-O4601UER1Z
    • C17147
    • Neochlorogenic-acid
    • [1R - (1alpha,3alpha,4alpha,5beta )] - 3 - [[3 - (3,4 - dihydroxyphenyl) - 1 - oxoallyl]oxy] - 1,4,5 - trihydroxycyclohexanecarboxylic acid
    • ACon1_000392
    • CWVRJTMFETXNAD-NXLLHMKUSA-N
    • FN41805
    • Neochlorogenate
    • CYCLOHEXANECARBOXYLIC ACID, 3-(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4,5-TRIHYDROXY-, (1R,3R,4S,5R)-
    • 212-997-1
    • trans-Neochlorogenic acid
    • DTXSID301347903
    • AKOS015901853
    • 5-O-caffeoyl quinic acid
    • NCGC00169121-01
    • 5-Caffeoylquinic acid
    • BDBM50163308
    • AS-75008
    • CCG-268077
    • HMS3886H18
    • (E)-Neochlorogenic Acid
    • Neochlorogenic acid (Standard)
    • CS-3770
    • 656B3E48-4F1F-4FC8-A3B2-B0FADAB84AF5
    • 5-Caffeylquinic acid
    • (1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
    • HY-N0722R
    • Q6992128
    • trans-5-O-Caffeoylquinic acid
    • 5-O-(trans-3,4-Dihydroxycinnamoyl)-D-quinic acid
    • CHEBI:16384
    • EINECS 212-997-1
    • Nochlorogenic acid
    • 1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
    • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.))-
    • MFCD10566639
    • CHEMBL249450
    • Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-
    • SCHEMBL18317299
    • NS00097276
    • (1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-3-((3-(3,4-DIHYDROXYPHENYL)-1-OXOALLYL)OXY)-1,4,5-TRIHYDROXYCYCLOHEXANECARBOXYLIC ACID
    • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.))-
    • Quinic acid, 5-caffeoyl-, E-
    • SCHEMBL13567302
    • NEOCHLOROGENIC ACID (CONSTITUENT OF ST. JOHN'S WORT) [DSC]
    • AC-6061
    • HY-N0722
    • (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
    • DA-66022
    • 342811-68-1
    • N1155
    • NCGC00169121-02
    • O4601UER1Z
    • (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • (1R-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
    • NEOCHLOROGENIC ACID (CONSTITUENT OF ST. JOHN'S WORT)
    • s9136
    • 906-33-2
    • trans-5-O-caffeoyl-D-quinic acid
    • 5-O-Caffeoylquinic acid
    • Neochlorogenic acid, analytical standard
    • CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, (1R-(1alpha,3alpha(E),4alpha,5beta))-
    • Inchi: 1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
    • InChI Key: CWVRJTMFETXNAD-DUXPYHPUSA-N
    • SMILES: OC1C(O)C(OC(/C=C/C2C=C(O)C(O)=CC=2)=O)CC(C(=O)O)(O)C1

Computed Properties

  • Exact Mass: 354.09508215Da
  • Monoisotopic Mass: 354.09508215Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 5
  • Complexity: 534
  • 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: -0.4
  • Topological Polar Surface Area: 165?2
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