chempirical

(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

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

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

Elsewhere

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