(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
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![(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/67311a9151ea4dcfa149b84e9c2247ec.png "(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid")
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
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CAS No:
86687-37-8
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Formula:
C21H20O14
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Chemical Name:
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
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Synonyms:
3,4-di-O-galloylquinic acid;3,4-di-O-galloylquinic acid, 1R-(1alpha,2alpha,3beta,5alpha)-isomer;3,4-DOGQA;3,4-Di-O-galloylquinic acid;4,5-Digalloylquinic acid;1,3-Dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid;DTXSID301007026;ZINC14684800;MCULE-8631597485;(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid;86687-37-8;(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid;(1S,3R,4R,5R)-4,5-Bis(3,4,5-trihydroxyphenylcarbonyloxy)-1,3-dihydroxycyclohexanecarboxylic acid
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CAS No:
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid Basic Attributes
496.4 g/mol
496.08530531 g/mol
Computed Properties
Molecular Weight:496.4
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:14
Rotatable Bond Count:7
Exact Mass:496.08530531
Monoisotopic Mass:496.08530531
Topological Polar Surface Area:252
Heavy Atom Count:35
Complexity:781
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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