IEC

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol

Created: 2022-03-11
Last modified:  2023-01-18

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count5
Bond Count54
Aromatic Bond Count12
2D diagram of IEC
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Chemical Component Summary

Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol
SynonymsBiaryl-thiogalactoside
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol
FormulaC21 H24 O6 S
Molecular Weight404.477
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1)C(=C)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1)C(=C)c2ccc(cc2)SC3C(C(C(C(O3)CO)O)O)O
Canonical SMILESCACTVS3.385 COc1ccc(cc1)C(=C)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(cc1)C(=C)c2ccc(cc2)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChIInChI1.06 InChI=1S/C21H24O6S/c1-12(13-3-7-15(26-2)8-4-13)14-5-9-16(10-6-14)28-21-20(25)19(24)18(23)17(11-22)27-21/h3-10,17-25H,1,11H2,2H3/t17-,18+,19+,20-,21+/m1/s1
InChIKeyInChI1.06 FXBHOHBIBVREQU-IFLJBQAJSA-N

Related Resource References

Resource NameReference
PubChem 166451116