chempirical

(2R,3R)-2,3-Bis((4-methoxybenzoyl)oxy)butanedioic acid

C20H18O10CAS 50583-51-2418.35 g/mol

Open in Covalent MOL file
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Carboxylic acidEsterEther

Properties

Molecular formula
C20H18O10
Molar mass
418.35 g/mol
Exact mass
418.0900 Da
Melting point
186 °C
logP
1.62Crippen estimate
Polar surface area
145.7 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
9
Stereocentres
R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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
50583-51-2
SMILES
COc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC)cc2)C(=O)O)cc1
InChIKey
KWWCVCFQHGKOMI-HZPDHXFCSA-N
InChI
InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • (R,R)-Di-P-anisoyltartaric acid
  • Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, [R-(R*,R*)]-
  • (2R,3R)-2,3-Bis[(4-methoxybenzoyl)oxy]butanedioic acid
  • (2R,3R)-(-)-Di(p-anisoyl)tartaric acid
  • (-)-O,O' Di-p-anisoyl-L-tartaric acid
  • Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2R,3R)-

Work with (2R,3R)-2,3-Bis((4-methoxybenzoyl)oxy)butanedioic acid

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.

(S,S)-Di-p-anisoyltartaric acid191605-10-4Enantiomer

Similar compounds

(-)-Di-p-toluoyl-L-tartaric acid217968-14-468 % similar (-)-Di-p-toluoyl-L-tartaric acid32634-66-568 % similar (+)-Di-p-toluoyl-D-tartaric acid32634-68-768 % similar (+)-Dibenzoyltartaric acid17026-42-564 % similar L-Dibenzoyltartaric acid2743-38-664 % similar Di-p-toluoyl-D-tartaric acid monohydrate71607-31-363 % similar Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2R,3R)-71607-32-463 % similar O,O'-Dibenzoyl-(2R,3R)-tartaric acid monohydrate62708-56-959 % similar

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

Same formula

Salvianolic acid D142998-47-8 Juglanin5041-67-8 Bifendate73536-69-3

Elsewhere

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