W81

(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate

Created:2016-03-24
Last modified:  2017-03-29

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Chemical Details

Formal Charge0
Atom Count26
Chiral Atom Count2
Bond Count26
Aromatic Bond Count0
2D diagram of W81

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Chemical Component Summary

Name(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate
Systematic Name (OpenEye OEToolkits)(5R,6R)-6-azaniumyl-5-ethoxy-cyclohexa-1,3-diene-1-carboxylate
FormulaC9 H13 N O3
Molecular Weight183.204
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(OC1C=CC=C(C(=O)[O-])C1[NH3+])C
SMILESCACTVS3.385CCO[CH]1C=CC=C([CH]1[NH3+])C([O-])=O
SMILESOpenEye OEToolkits1.7.6CCOC1C=CC=C(C1[NH3+])C(=O)[O-]
Canonical SMILESCACTVS3.385 CCO[C@@H]1C=CC=C([C@H]1[NH3+])C([O-])=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCO[C@@H]1C=CC=C([C@H]1[NH3+])C(=O)[O-]
InChIInChI1.03 InChI=1S/C9H13NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,7-8H,2,10H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyInChI1.03 UOFNVIJXMFQHDJ-HTQZYQBOSA-N

Related Resource References

Resource NameReference
PubChem 137350135, 124222727