Cas no 342811-68-1 ((E)-5-O-caffeoylquinic acid)
(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
(E)-5-O-caffeoylquinic acid Related Literature
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
-
Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
-
Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
-
Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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