(+)-Dibenzoyl-D-tartaric acid monohydrate

C₁₈H₁₆O₉CAS 80822-15-7376.32 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

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 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

Names and synonyms

4 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)-
D-(+)-Dibenzoyl tartaric acid monohydrate

Work with (+)-Dibenzoyl-D-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, enantiomer (+)-Dibenzoyltartaric acid17026-42-5Anhydrous O,O'-Dibenzoyl-(2R,3R)-tartaric acid monohydrate62708-56-9Enantiomer

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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