[(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate

C12H11F3N2O8S — CID 118498476

IUPAC[(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccnc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O8S/c13-12(14,15)26(20,21)25-8-5-23-9-7(4-22-10(8)9)24-11-6(17(18)19)2-1-3-16-11/h1-3,7-10H,4-5H2/t7-,8-,9-,10-/m1/s1
InChIKeyITPFIMBAYMDLJU-ZYUZMQFOSA-N
MW400.29 g/mol
LogP0.77
Rot. Bonds5

About [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate

[(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate (PubChem CID 118498476) has the molecular formula C12H11F3N2O8S and a molecular weight of 400.29 g/mol. Its IUPAC name is [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
PubChem CID118498476
Molecular FormulaC12H11F3N2O8S
Molecular Weight400.29 g/mol
Exact Mass400.02
IUPAC Name[(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccnc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O8S/c13-12(14,15)26(20,21)25-8-5-23-9-7(4-22-10(8)9)24-11-6(17(18)19)2-1-3-16-11/h1-3,7-10H,4-5H2/t7-,8-,9-,10-/m1/s1
InChIKeyITPFIMBAYMDLJU-ZYUZMQFOSA-N
XLogP0.77
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-nitropyridine
CID 129256660
(2S,3R,4S,5R)-2-[(3-nitro-2-pyridinyl)oxy]oxane-3,4,5-triol
CID 10858605
2-cyclopentyloxy-3-nitropyridine
CID 124707283
3-nitro-2-(oxan-3-yloxy)pyridine
CID 67395287
3-nitro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 53255983
[(3R,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;(3R,3aR,6S,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 161303119
2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine
CID 58421668
2-(2,2-difluoroethoxy)-3-nitropyridine
CID 58413333
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
[(3S,3aR,6S,6aR)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
CID 126667773
[(3S,6S)-3-(2-methylsulfonylpyrimidin-4-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] benzoate
CID 155236205

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate (CID 118498476) is [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate is O=[N+]([O-])c1cccnc1O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
The InChIKey is ITPFIMBAYMDLJU-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H11F3N2O8S/c13-12(14,15)26(20,21)25-8-5-23-9-7(4-22-10(8)9)24-11-6(17(18)19)2-1-3-16-11/h1-3,7-10H,4-5H2/t7-,8-,9-,10-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate?
[(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate has a molecular weight of 400.29 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aS)-3-[(3-nitro-2-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118498476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).