(5S,6S)-5-[(1-Carboxyethenyl)oxy]-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
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![(5S,6S)-5-[(1-Carboxyethenyl)oxy]-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/d393ea0cc2ce41c0b65147ac957b2f5d.png "(5S,6S)-5-[(1-Carboxyethenyl)oxy]-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid")
(5S,6S)-5-[(1-Carboxyethenyl)oxy]-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
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CAS No:
22642-82-6
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Formula:
C10H10O6
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Chemical Name:
(5S,6S)-5-[(1-Carboxyethenyl)oxy]-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid
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Synonyms:
1,3-Cyclohexadiene-1-carboxylic acid,5-[(1-carboxyethenyl)oxy]-6-hydroxy-,(5S,6S)-;1,3-Cyclohexadiene-1-carboxylic acid,5-[(1-carboxyvinyl)oxy]-6-hydroxy-,trans-;1,3-Cyclohexadiene-1-carboxylic acid,5-[(1-carboxyethenyl)oxy]-6-hydroxy-,(5S-trans)-;(5S,6S)-5-[(1-Carboxyethenyl)oxy]-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid;Isochorismic acid
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CAS No:
Description
Isochorismic acid is a 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It is a conjugate acid of an isochorismate(2-).
(5S,6S)-5-[(1-Carboxyethenyl)oxy]-6-hydroxy-1,3-cyclohexadiene-1-carboxylic acid Basic Attributes
226.18 g/mol
226.18
Computed Properties
Molecular Weight:226.18
XLogP3:0.8
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:226.04773803
Monoisotopic Mass:226.04773803
Topological Polar Surface Area:104
Heavy Atom Count:16
Complexity:392
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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