potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide

C16H22F3KN2O9S — CID 158372096

IUPACpotassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide
SMILESC.N#C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O=S(=O)(O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O)C(F)(F)F.[C-]#N.[K+]
InChIInChI=1S/C7H9F3O6S.C7H9NO3.CN.CH4.K/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5;8-1-4-2-10-7-5(9)3-11-6(4)7;1-2;;/h3-6,11H,1-2H2;4-7,9H,2-3H2;;1H4;/q;;-1;;+1/t3-,4-,5+,6+;4-,5+,6-,7-;;;/m01.../s1
InChIKeyWWZVYOVPFYOTRZ-OMKYGTKHSA-N
MW514.52 g/mol
LogP-3.60
Rot. Bonds2

About potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide

potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide (PubChem CID 158372096) has the molecular formula C16H22F3KN2O9S and a molecular weight of 514.52 g/mol. Its IUPAC name is potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide.

Molecular Properties

Compound Namepotassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide
PubChem CID158372096
Molecular FormulaC16H22F3KN2O9S
Molecular Weight514.52 g/mol
Exact Mass514.06
IUPAC Namepotassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide
SMILESC.N#C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O=S(=O)(O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O)C(F)(F)F.[C-]#N.[K+]
InChIInChI=1S/C7H9F3O6S.C7H9NO3.CN.CH4.K/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5;8-1-4-2-10-7-5(9)3-11-6(4)7;1-2;;/h3-6,11H,1-2H2;4-7,9H,2-3H2;;1H4;/q;;-1;;+1/t3-,4-,5+,6+;4-,5+,6-,7-;;;/m01.../s1
InChIKeyWWZVYOVPFYOTRZ-OMKYGTKHSA-N
XLogP-3.60
TPSA168.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 5-3.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide?
The IUPAC name of potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide (CID 158372096) is potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide.
What is the SMILES notation for potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide?
The canonical SMILES for potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide is C.N#C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O=S(=O)(O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O)C(F)(F)F.[C-]#N.[K+].
What is the InChIKey of potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide?
The InChIKey is WWZVYOVPFYOTRZ-OMKYGTKHSA-N. The full InChI is InChI=1S/C7H9F3O6S.C7H9NO3.CN.CH4.K/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5;8-1-4-2-10-7-5(9)3-11-6(4)7;1-2;;/h3-6,11H,1-2H2;4-7,9H,2-3H2;;1H4;/q;;-1;;+1/t3-,4-,5+,6+;4-,5+,6-,7-;;;/m01.../s1.
What are the key properties of potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide?
potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide has a molecular weight of 514.52 g/mol, XLogP of -3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide is sourced from PubChem (CID 158372096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).