(2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol

C₂₂H₂₇ClO₇CAS 714269-57-5438.90 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Ether

Properties

Molecular formula: C₂₂H₂₇ClO₇
Molar mass: 438.90 g/mol
Exact mass: 438.1445 Da
logP: 1.60Crippen estimate
Polar surface area: 108.6 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 7
Stereocentres: S, R, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation66.7% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

714269-57-5

SMILES

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

InChIKey

GKTWLVVOULBRDU-BDHVOXNPSA-N

InChI

InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1

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Names and synonyms

4 names

Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside
α-D-Glucopyranoside, methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-
(2S,3R,4S,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol
Methoxy dapagliflozin

Work with (2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol

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

(2S,3R,4S,5S)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6,6-bis(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol1528636-39-673 % similar Ertugliflozin1210344-57-263 % similar Dapagliflozin461432-26-858 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-251 % similar (2S,3R,4S,5S,6R)-2-(3-((5-(4-Fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-tetrahydro-6-(hydroxymethyl)-2-methoxy-2H-pyran-3,4,5-triol1358581-37-946 % similar Sotagliflozin1018899-04-145 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-545 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-945 % similar

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

Elsewhere

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