(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-triol

C25H27FO6SCAS 1358581-37-9474.54 g/mol

Open in Covalent MOL file
OHOOHOHOHOSF
AcetalAlcoholAryl halideEther

Properties

Molecular formula
C25H27FO6S
Molar mass
474.54 g/mol
Exact mass
474.1512 Da
logP
2.73Crippen estimate
Polar surface area
99.4 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
1358581-37-9
SMILES
CC1=C(C=C(C=C1)[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CC3=CC=C(S3)C4=CC=C(C=C4)F
InChIKey
UKGXVMIGVXOCSH-HFBCXCLPSA-N
InChI
InChI=1S/C25H27FO6S/c1-14-3-6-17(25(31-2)24(30)23(29)22(28)20(13-27)32-25)11-16(14)12-19-9-10-21(33-19)15-4-7-18(26)8-5-15/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25+/m1/s1

Weigh it out

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

Work with (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-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

Canagliflozin842133-18-061 % similar Canagliflozin928672-86-061 % similar 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene898566-17-148 % similar 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene1030825-20-747 % similar (2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol714269-57-546 % similar (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate866607-35-440 % similar Tofogliflozin hydrate1201913-82-734 % similar (2S,3R,4S,5S)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6,6-bis(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol1528636-39-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook