Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)-

C₂₀H₂₀O₉CAS 71607-31-3404.37 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₂₀H₂₀O₉
Molar mass: 404.37 g/mol
Exact mass: 404.1107 Da
Melting point: 170 °C
logP: 1.40Crippen estimate
Polar surface area: 158.7 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

71607-31-3

SMILES

Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O

InChIKey

FOTRUJUPLHRVNU-MOGJOVFKSA-N

InChI

InChI=1S/C20H18O8.H2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2/t15-,16-;/m0./s1

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Names and synonyms

2 names

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, [S-(R*,R*)]-
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, (2S,3S)-

Work with Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)-

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

(-)-Di-P-toluoyl-L-tartaric acid32634-66-591 % similar (+)-Di-P-toluoyl-D-tartaric acid32634-68-791 % similar O,O′-Dibenzoyl-(2R,3R)-tartaric acid monohydrate62708-56-970 % similar D-(+)-Dibenzoyl tartaric acid monohydrate80822-15-770 % similar (S,S)-Di-P-anisoyltartaric acid191605-10-463 % similar (R,R)-Di-P-anisoyltartaric acid50583-51-263 % similar (+)-Dibenzoyltartaric acid17026-42-562 % similar L-Dibenzoyltartaric acid2743-38-662 % similar

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

Same formula

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2R,3R)-71607-32-4

Elsewhere

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