IE3

[3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone

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

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count5
Bond Count64
Aromatic Bond Count12
2D diagram of IE3
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Chemical Component Summary

Name[3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
Systematic Name (OpenEye OEToolkits)[3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
FormulaC23 H28 O10 S
Molecular Weight496.527
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1SC2C(C(C(C(O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c3cc(OC)c(OC)c(OC)c3
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(cc1S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC
InChIInChI1.06 InChI=1S/C23H28O10S/c1-29-13-6-5-11(18(25)12-7-14(30-2)22(32-4)15(8-12)31-3)9-17(13)34-23-21(28)20(27)19(26)16(10-24)33-23/h5-9,16,19-21,23-24,26-28H,10H2,1-4H3/t16-,19+,20+,21-,23+/m1/s1
InChIKeyInChI1.06 MGBZLSXWJZVCBJ-YNIWLMFPSA-N

Related Resource References

Resource NameReference
PubChem 166451117