O,O'-Dibenzoyl-(2R,3R)-tartaric acid monohydrate

C18H16O9CAS 62708-56-9376.32 g/mol

Open in Covalent MOL file
H2OOOOHOOOOHO
Carboxylic acidEster

Properties

Molecular formula
C18H16O9
Molar mass
376.32 g/mol
Exact mass
376.0794 Da
Melting point
88–89.8 °C
logP
0.78Crippen estimate
Polar surface area
158.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
62708-56-9
SMILES
O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIKey
DXDIHODZARUBLA-DTPOWOMPSA-N
InChI
InChI=1S/C18H14O8.H2O/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);1H2/t13-,14-;/m1./s1

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Names and synonyms

5 names
  • O,O′-Dibenzoyl-(2R,3R)-tartaric acid monohydrate
  • Butanedioic acid, 2,3-bis(benzoyloxy)-, hydrate (1:1), (2R,3R)-
  • Butanedioic acid, 2,3-bis(benzoyloxy)-, monohydrate, [R-(R*,R*)]-
  • O,O′-(2R,3R)-Dibenzoyltartaric acid monohydrate
  • (-)-Dibenzoyl-L-tartaric acid monohydrate

Work with O,O'-Dibenzoyl-(2R,3R)-tartaric acid monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-Dibenzoyltartaric acid2743-38-6Anhydrous (+)-Dibenzoyltartaric acid17026-42-5Anhydrous, enantiomer (+)-Dibenzoyl-D-tartaric acid monohydrate80822-15-7Enantiomer

Similar compounds

Di-p-toluoyl-D-tartaric acid monohydrate71607-31-370 % similar Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2R,3R)-71607-32-470 % similar (-)-Di-p-toluoyl-L-tartaric acid217968-14-462 % similar (-)-Di-p-toluoyl-L-tartaric acid32634-66-562 % similar (+)-Di-p-toluoyl-D-tartaric acid32634-68-762 % similar (S,S)-Di-p-anisoyltartaric acid191605-10-459 % similar (2R,3R)-2,3-Bis((4-methoxybenzoyl)oxy)butanedioic acid50583-51-259 % similar Isopropyl benzoate939-48-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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