(2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate

C₂₉H₃₃ClO₁₀CAS 461432-25-7577.02 g/mol

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Aryl halide Ester Ether

Properties

Molecular formula: C₂₉H₃₃ClO₁₀
Molar mass: 577.02 g/mol
Exact mass: 576.1762 Da
logP: 4.13Crippen estimate
Polar surface area: 123.7 Å²
H-bond donors / acceptors: 0 / 10
Rotatable bonds: 10
Stereocentres: S, R, R, R, Sin SMILES atom order

Identifiers

CAS number

461432-25-7

SMILES

CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1

InChIKey

DKOQYKRDCDCNOR-ZCCUTQAASA-N

InChI

InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1

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Names and synonyms

2 names

D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, 2,3,4,6-tetraacetate, (1S)-
D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, tetraacetate, (1S)-

Work with (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate

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

Dapagliflozin461432-26-853 % similar Sotagliflozin1018899-04-149 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-247 % similar (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate866607-35-446 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-545 % similar Acetagastrodine64291-41-444 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-944 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-139 % similar

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

Elsewhere

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