(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate

C32H33FO9SCAS 866607-35-4612.67 g/mol

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Aryl halideEsterEther

Properties

Molecular formula
C32H33FO9S
Molar mass
612.67 g/mol
Exact mass
612.1829 Da
Melting point
160–170 °C
logP
5.25Crippen estimate
Polar surface area
114.4 Ų
H-bond donors / acceptors
0 / 10
Rotatable bonds
9
Stereocentres
R, S, S, R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
866607-35-4
SMILES
CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
XYBGJUIUCFENGS-IFUGWHCZSA-N
InChI
InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1

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Names and synonyms

3 names
  • D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, 2,3,4,6-tetraacetate, (1S)-
  • D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, tetraacetate, (1S)-
  • (1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol

Work with (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate

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Similar compounds

Canagliflozin842133-18-056 % similar Canagliflozin928672-86-056 % similar 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene898566-17-147 % similar 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene1030825-20-746 % similar (2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydro-2H-pyran-3,4,5-triyl triacetate461432-25-746 % similar Peracetyl empagliflozin915095-99-744 % 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-triol1358581-37-940 % similar 2,3,4,6-Tetra-O-acetyl-alpha-D-glucopyranosyl fluoride3934-29-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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