HK2

(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate

Created: 2018-12-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge-1
Atom Count61
Chiral Atom Count6
Bond Count64
Aromatic Bond Count17
2D diagram of HK2
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Chemical Component Summary

Name(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate
Systematic Name (OpenEye OEToolkits)(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate
FormulaC24 H28 N3 O6
Molecular Weight454.496
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4O)[O-])O)O)O
Canonical SMILESCACTVS3.385 O[C@@H]1[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C@@H](C([C@H]([C@@H]4O)[O-])O)O)O
InChIInChI1.03 InChI=1S/C24H28N3O6/c28-20-19(21(29)23(31)24(32)22(20)30)14-27-13-17(25-26-27)7-4-12-33-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30,32H,4,7,12,14H2/q-1/t19-,20-,21-,22+,23+,24-/m1/s1
InChIKeyInChI1.03 IXNAMNDUIMARJW-WVYLNQBTSA-N

Related Resource References

Resource NameReference
PubChem 138753242