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

C₂₃H₂₉ClO₈CAS 1528636-39-6468.93 g/mol

Open in Covalent MOL file

Acetal Alcohol Aryl halide Ether

Properties

Molecular formula: C₂₃H₂₉ClO₈
Molar mass: 468.93 g/mol
Exact mass: 468.1551 Da
logP: 0.96Crippen estimate
Polar surface area: 128.8 Å²
H-bond donors / acceptors: 5 / 8
Rotatable bonds: 8
Stereocentres: S, R, S, Sin SMILES atom order

Identifiers

CAS number

1528636-39-6

SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H](C(O3)(CO)CO)O)O)O)OC)Cl

InChIKey

BLHXRCSRYWCZJZ-QXUYBEEESA-N

InChI

InChI=1S/C23H29ClO8/c1-3-31-17-7-4-14(5-8-17)10-15-11-16(6-9-18(15)24)23(30-2)21(29)19(27)20(28)22(12-25,13-26)32-23/h4-9,11,19-21,25-29H,3,10,12-13H2,1-2H3/t19-,20-,21+,23-/m0/s1

Weigh it out

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

Work with (2S,3R,4S,5S)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6,6-bis(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

Ertugliflozin1210344-57-281 % similar Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-α-D-glucopyranoside714269-57-573 % similar Dapagliflozin461432-26-849 % similar 4-Bromo-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene461432-23-547 % similar 4-Iodo-1-chloro-2-(4-ethoxybenzyl)benzene1103738-29-946 % similar (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol (S)-propane-1,2-diol (1:1) monohydrate960404-48-243 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-737 % similar 4-Ethoxy-β,β-dimethylbenzeneethanol83493-63-435 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook