Cas no 89886-31-7 (3,4-DCQA)

3,4-DCQA structure

Product Name:3,4-DCQA

CAS No:89886-31-7

MF:C₂₅H₂₄O₁₂

MW:516.450868606567

CID:2082138

PubChem ID:5281780

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
- GTPL12549
- FD40706
- CS-3769
- Q27106970
- Isochlorogenic acid b
- 4,5-Dicaffeoylquinic acid
- IsochlorogenicacidB
- HY-N0057R
- Quinic acid 3,4-di-O-caffeate
- AS-74985
- Rel-3,4-Dicaffeoylquinic Acid
- Isochlorogenic-acid-B
- Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)-
- s9274
- 3,4-Di-O-caffeoylquinic acid, >=90% (LC/MS-ELSD)
- CCG-269822
- BDBM50362838
- (1S,3R,4R,5R)-3,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
- 3,4-dicaffeoylquinate
- NS00097363
- Cyclohexanecarboxylic acid, 3,4-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-
- 45777W94HK
- (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
- CHEMBL249448
- 1ST15168
- (1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
- 4,5-Di-O-caffeoylquinic acid?
- SCHEMBL12246115
- 3,4-Dicaffeoylquinic acid (Standard)
- HY-N0057
- CHEBI:5995
- 3,4-Dicaffeoylquinic acid
- 89886-31-7
- Isochlorogenic acid B?
- ACon1_002212
- 14534-61-3
- Cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-
- 3,4-Dicaffeoylquinicacid
- AKOS026673963
- NCGC00179718-01
- (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
- UNII-45777W94HK
- 102851-07-0
- 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-PSEXTPKNSA-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: 516.12677620Da
Monoisotopic Mass: 516.12677620Da
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

3,4-DCQA Production Method

Production Method 1

89886-30-6

89886-31-7

906-33-2

89919-62-0

202650-88-2

87099-73-8

Reaction Conditions

1.1 Reagents: Water Solvents: Water ; 10 min, 100 °C

Reference

: Investigating the Chemical Changes of Chlorogenic Acids during Coffee Brewing: Conjugate Addition of Water to the Olefinic Moiety of Chlorogenic Acids and Their Quinides

Matei, Marius Febi; Jaiswal, Rakesh; Kuhnert, Nikolai, Journal of Agricultural and Food Chemistry, 2012, 60(49), 12105-12115