OV3

(1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid

Created:2022-09-21
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count5
Bond Count38
Aromatic Bond Count0
2D diagram of OV3

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Chemical Component Summary

Name(1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid
FormulaC11 H16 F3 N O7
Molecular Weight331.242
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1C[CH](O)[CH]([CH](OCCNC(=O)C(F)(F)F)[CH]1O)C(O)=O
SMILESOpenEye OEToolkits3.1.0.0C1C(C(C(C(C1O)O)OCCNC(=O)C(F)(F)F)C(=O)O)O
Canonical SMILESCACTVS3.385 O[C@H]1C[C@H](O)[C@@H]([C@@H](OCCNC(=O)C(F)(F)F)[C@@H]1O)C(O)=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OCCNC(=O)C(F)(F)F)C(=O)O)O
InChIInChI1.06 InChI=1S/C11H16F3NO7/c12-11(13,14)10(21)15-1-2-22-8-6(9(19)20)4(16)3-5(17)7(8)18/h4-8,16-18H,1-3H2,(H,15,21)(H,19,20)/t4-,5-,6-,7+,8+/m0/s1
InChIKeyInChI1.06 LCSQNEOJAYNASK-QYYLWSOASA-N

Related Resource References

Resource NameReference
PubChem 166175732