(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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![(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/ed9c22e120e944819be6fcaf18cae345.png "(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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CAS No:
59348-65-1
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Formula:
C22H30O10
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Chemical Name:
(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms:
59348-65-1;Mono-2-ethylhexyl phthalate glucuronide;DTXSID10974768;beta-D-Glucopyranuronic acid, 1-(2-ethylhexyl 1,2-benzenedicaboxylate);1-O-(2-{[(2-Ethylhexyl)oxy]carbonyl}benzoyl)hexopyranuronic acid;2-[(2-Ethylhexyloxy)carbonyl]benzoyl beta-D-glucopyranosiduronic acid
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CAS No:
(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Basic Attributes
454.5 g/mol
454.18389715 g/mol
(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Use and Manufacturing
METABOLITES
Computed Properties
Molecular Weight:454.5
XLogP3:2.9
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:12
Exact Mass:454.18389715
Monoisotopic Mass:454.18389715
Topological Polar Surface Area:160
Heavy Atom Count:32
Complexity:638
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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