2HN

(1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid

Created:2012-08-14
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count4
Bond Count37
Aromatic Bond Count6
2D diagram of 2HN

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Chemical Component Summary

Name(1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Synonyms(1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1R,2S,4S,5R)-1,4,5-tris(oxidanyl)-3-oxidanylidene-2-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl]cyclohexane-1-carboxylic acid
FormulaC14 H11 F5 O6
Molecular Weight370.226
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(F)c(F)c2F
SMILESCACTVS3.385O[CH]1C[C](O)([CH](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[CH]1O)C(O)=O
SMILESOpenEye OEToolkits1.9.2C1C(C(C(=O)C(C1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O
Canonical SMILESCACTVS3.385 O[C@@H]1C[C@@](O)([C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O
InChIInChI1.03 InChI=1S/C14H11F5O6/c15-6-3(7(16)9(18)10(19)8(6)17)1-4-11(21)12(22)5(20)2-14(4,25)13(23)24/h4-5,12,20,22,25H,1-2H2,(H,23,24)/t4-,5-,12+,14-/m1/s1
InChIKeyInChI1.03 ZNZHQTVBMHBUCF-GLOYCNQYSA-N

Related Resource References

Resource NameReference
PubChem 46240887