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(2S,3S)-(+)-Di-O-benzoyltartaric acid - for resolution of racemates for synthesis, high purity , CAS No.17026-42-5
Basic Description
Synonyms
D-(+)-Di-O,O-benzoyltartaric acid | D3826 | (2S,3S)-2,3-dibenzoyloxybutanedioic acid | Dibenzoyltartaric acid, (+)-D- | (+)-Dibenzoyl-D-tartaric acid, anhydrous | Dibenzoyl-D-tartaric acid | (2S,3S)-2,3-bis(benzoyloxy)succinic acid | (+)-2,3-Dibenzoyl-D-t
Specifications & Purity
for resolution of racemates for synthesis
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Tetracarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Tetracarboxylic acids and derivatives
Alternative Parents
Benzoic acid esters Benzoyl derivatives Monosaccharides Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Tetracarboxylic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2S,3S)-2,3-dibenzoyloxybutanedioic acid
INCHI
InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKey
YONLFQNRGZXBBF-KBPBESRZSA-N
Smiles
C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
Isomeric SMILES
C1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
WGK Germany
3
Molecular Weight
358.3
Beilstein
2227340
Reaxy-Rn
2227342
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2227342&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Specific Rotation[α]
117° (C=1,EtOH)
Melt Point(°C)
152.0 to 156.0 °C
Molecular Weight
358.300 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
9
Exact Mass
358.069 Da
Monoisotopic Mass
358.069 Da
Topological Polar Surface Area
127.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
483.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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