EJN

(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol

Created: 2018-03-23
Last modified:  2019-03-20

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count5
Bond Count46
Aromatic Bond Count12
2D diagram of EJN
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Chemical Component Summary

Name(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
FormulaC18 H15 F5 O6
Molecular Weight422.3
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)OC3C(C(C(C(O3)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1c2c(c(c(c(c2F)F)F)F)F)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIInChI1.03 InChI=1S/C18H15F5O6/c19-10-9(11(20)13(22)14(23)12(10)21)6-1-3-7(4-2-6)28-18-17(27)16(26)15(25)8(5-24)29-18/h1-4,8,15-18,24-27H,5H2/t8-,15-,16+,17+,18+/m1/s1
InChIKeyInChI1.03 WCSHODXKNWBNJL-VYMSMKAZSA-N

Related Resource References

Resource NameReference
PubChem 137551984