AG003PQK

71607-31-3 | (2S,3S)-2,3-Bis((4-methylbenzoyl)oxy)succinic acid hydrate

AG003PQK

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CAS Number	71607-31-3
Catalog Number	AG003PQK(AGN-PC-0TZ0F9)
Chemical Name	(2S,3S)-2,3-Bis((4-methylbenzoyl)oxy)succinic acid hydrate
IUPAC Name	(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;hydrate
InChI	InChI=1S/C20H18O8.H2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2/t15-,16-;/m0./s1
InChI Key	FOTRUJUPLHRVNU-MOGJOVFKSA-N
MDL Number	MFCD00149567
Molecular Formula	C20H20O9
Molecular Weight	404.3674
SMILES	O.[C@@H]([C@H](OC(=O)c1ccc(cc1)C)C(=O)O)(OC(=O)c1ccc(cc1)C)C(=O)O
Synonyms	Di-p-toluoyl-D-tartaric acid monohydrate, 71607-31-3, (2S,3S)-2,3-Bis((4-methylbenzoyl)oxy)succinic acid hydrate, 71607-32-4, (+)-Di-1,4-toluoyl-D-tartaric acid monohydrate, D-Tartaric acid 2,3-di-p-toluoyl ester monohydrate, Di-p-toluoyl-D-tartaric acid monohydrate, 98%, SCHEMBL1322822, KS-00000VE5, ZX-AT015632, ANW-53858, di-p-toluoyl-d-tartaric acid hydrate, Di-p-toluoyl-D-tartaric acid monohyd, MFCD00149567, AKOS015895967, Di-p-toluoyl-L-tartaricacidmonohydrate, ACN-034314, AM81407, LS30087, OR54352, RP17717, AK-94864, AN-12993, AS-31023, SC-06474, SC-06475, AB0071562, AB1007211, AX8022355, TC-142603, FT-0647949, ST24020282, 07D324, X-2618, I06-1227, I06-1228, Q-201015, I14-15785, (2S,3S)-2,3-bis(4-methylbenzoyloxy)succinic acid hydrate, (2S,3S)-2,3-BIS-(4-METHYL-BENZOYLOXY)-SUCCINIC ACI, (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid hydrate, (+)-di-1,4-toluoyl-d-tartaric acid, ACN-S004676, CB10409, CB11249, Di-p-Toluoyl-L-tartaric acid monohydrate, DI-P-TOLUOYL-D-TARTARICACIDMONOHYDRATE, Di-p-toluoyl-D-tartaric acid monohydrate, 99% - 100G 100g, (2s,3s)-2,3-bis-(4-methyl-benzoyloxy)-succinic acid monohydrate, 32634-68-7, Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, (2S,3S)- (9CI),

Complexity	533
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	404.111g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	404.371g/mol
Monoisotopic Mass	404.111g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	128A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

Certificate of Analysis

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