(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid
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![(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/127a224dbb274660bbffda9041f5e1b7.png "(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid")
(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid
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CAS No:
86632-03-3
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Formula:
C34H30O15
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Chemical Name:
(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid
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Synonyms:
Cyclohexanecarboxylic acid,3,4,5-tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxy-,(1α,3R,4α,5R)-;Cyclohexanecarboxylic acid,3,4,5-tris[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-hydroxy-,[1R-[1α,3α(E),4α(E),5β(E)]]-;Cyclohexanecarboxylic acid,3,4,5-tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-hydroxy-,(1α,3R,4α,5R)-;(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid
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CAS No:
Description
3,4,5-Tricaffeoylquinic acid is isolated from barks of Ilex rotunda Thunb, used in the research of the pro-inflammatory mediator-induced skin disease[1].
(3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid is an alkyl caffeate ester and a quinic acid.
(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid Basic Attributes
678.593
678.59
Computed Properties
Molecular Weight:678.6
XLogP3:3.5
Hydrogen Bond Donor Count:8
Hydrogen Bond Acceptor Count:15
Rotatable Bond Count:13
Exact Mass:678.15847025
Monoisotopic Mass:678.15847025
Topological Polar Surface Area:258
Heavy Atom Count:49
Complexity:1200
Defined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(1α,3R,4α,5R)-3,4,5-Tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxycyclohexanecarboxylic acid
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