chempirical

D-(+)-Dibenzoyl tartaric acid monohydrate

C18H16O9CAS 80822-15-7376.32 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
91–93 °C
logP
0.78Crippen estimate
Polar surface area
158.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
80822-15-7
SMILES
O.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIKey
DXDIHODZARUBLA-IODNYQNNSA-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-;/m0./s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Butanedioic acid, 2,3-bis(benzoyloxy)-, hydrate (1:1), (2S,3S)-
  • Butanedioic acid, 2,3-bis(benzoyloxy)-, monohydrate, [S-(R*,R*)]-
  • Butanedioic acid, 2,3-bis(benzoyloxy)-, monohydrate, (2S,3S)-

Work with D-(+)-Dibenzoyl 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

Similar compounds

(+)-Dibenzoyltartaric acid17026-42-590 % similar L-Dibenzoyltartaric acid2743-38-690 % similar Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)-71607-31-370 % similar Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2R,3R)-71607-32-470 % similar (-)-Di-P-toluoyl-L-tartaric acid32634-66-562 % similar (+)-Di-P-toluoyl-D-tartaric acid32634-68-762 % similar (S,S)-Di-P-anisoyltartaric acid191605-10-459 % similar (R,R)-Di-P-anisoyltartaric acid50583-51-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

O,O′-Dibenzoyl-(2R,3R)-tartaric acid monohydrate62708-56-9

Elsewhere

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