Cas no 89886-30-6 (3,4-DCQA)
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
3,4-DCQA Related Literature
-
J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
-
Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
-
Chen Long,Ying Dai,Jianwei Li,Hao Jin Nanoscale, 2020,12, 21124-21130
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