(3R,4S,5R)-4-Hydroxy-3,5-bis((3,4,5-trihydroxybenzoyl)oxy)cyclohex-1-ene-1-carboxylic acid, 98%

cas: 95753-52-9 — see every product listed under this CAS number, including other names

(3R,4S,5R)-4-Hydroxy-3,5-bis((3,4,5-trihydroxybenzoyl)oxy)cyclohex-1-ene-1-carboxylic acid, 98% (CAS 95753-52-9) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberACPYTU936
cas95753-52-9
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purity98%
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(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid (CAS 95753-52-9) is a chemical compound with the molecular formula C21H18O13 and a molecular weight of 478.4 g/mol. IUPAC name: (3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid. InChIKey: GASRJYBPBZZTBO-IIDMSEBBSA-N.

Identity
Molecular formulaC21H18O13
Molecular weight478.4 g/mol
IUPAC name(3R,4S,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid
InChIKeyGASRJYBPBZZTBO-IIDMSEBBSA-N
SMILESC1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O

Computed by PubChem (NCBI)

Synonyms: 3,5-Di-O-galloylshikimic acid, orb1992687, 3,5-Di-O-galloylshikimic acid, >=95% (LC/MS-ELSD)
Isomers (same molecular formula)
(3R,4R,5R)-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexene-1-carboxylic acid C21H18O13
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid C21H18O13
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid C21H18O13
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione C21H18O13
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid C21H18O13