86632-03-3

Basic information

• Product Name: (1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid
• Synonyms: (1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid;3,4,5-Tricaffeoylquinic acid;3,4,5-Tri-O-caffeoylquinic acid;3,4,5-Tricaffeoylquinic cid ,(1S,3R,4S,5R)-3,4,5-t
• CAS NO: 86632-03-3
• Molecular Formula: C34H30O15
• Molecular Weight: 678.593
• Product Categories: chemical reagent;pharmaceutical intermediate;phytochemical;reference standards from Chinese medicinal herbs (TCM).;standardized herbal extract
• Mol File: 86632-03-3.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 916oC at 760 mmHg
• Flash Point: 290.9oC
• Appearance: /
• Density: 1.64
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.737
• PKA: 3.31±0.50(Predicted)
• CAS DataBase Reference: (1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid(CAS DataBase Reference)
• NIST Chemistry Reference: (1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid(86632-03-3)
• EPA Substance Registry System: (1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid(86632-03-3)

Safety Data

• Hazardous Substances Data: 86632-03-3(Hazardous Substances Data)

Usage

General Description

The chemical "(1alpha,3R,4alpha,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid" is a complex compound consisting of a cyclohexane ring with three side chains attached. The side chains contain a dihydroxyphenyl group and a propenoyl group, and they are connected to the cyclohexane ring through oxy linkages. The compound also contains a carboxylic acid functional group. This chemical structure suggests that it may have potential biological activities and may be involved in complex metabolic pathways. It is important to note that this is a relatively large and complex molecule, and further research would be necessary to fully understand its properties and potential applications.

InChI:InChI=1/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1

Upstream product

• 98631-72-2 3,4-diacetoxycinnamoyl chloride 
• 191916-39-9 methyl (-)-quinate 
• 13788-48-2 di-O-acetylcaffeic acid 
• 77-95-2 D-(-)-quinic acid 
• 331-39-5 caffeic acid 
• 485402-20-8 1-O-(2,2,2-trichloroethoxycarbonyl)-3,4-O-isopropyliden-1,5-γ-quinide 
• 18959-40-5 3,4-O-dimethoxycarbonyl caffeic acid 
• 16180-95-3 3,4-O-dimethoxycarbonyl caffeic acid chloride 
• 32384-42-2 (1S,3R,4S,5R)-3,4-O-isopropylidene-1,5-quinic lactone 

Relevant articles and documents

METHOD FOR MANUFACTURING 3,4,5-TRICAFFEOYLQUINIC ACID

Provided are a method for manufacturing 3,4,5-tricaffeoylquinic acid, which can produce 3,4,5-tricaffeoylquinic acid with high efficiency by a simple operation in a short process using inexpensive raw materials, and intermediate compounds. The method for manufacturing 3,4,5-tricaffeoylquinic acid of the invention includes at least Step (1) of allowing a compound represented by Formula (1) or a compound represented by Formula (2) to react with a compound represented by Formula (4); and Step (2) of deprotecting the product obtained in Step (1), and producing 3,4,5-tricaffeoylquinic acid:

Characterization and quantification of hydroxycinnamate derivatives in Stevia rebaudiana leaves by LC-MSn

Stevia rebaudiana leaves are used as a zero-calorie natural sweetener in a variety of food products in Asian countries, especially in Japan. In this study, the hydroxycinnamate derivatives of S. rebaudiana have been investigated qualitatively and quantita