5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]

C11H11F2NO3 — CID 162728794

IUPAC5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]
SMILES[O-][n+]1cccc2c1C1(CCOC1)OCC2(F)F
InChIInChI=1S/C11H11F2NO3/c12-11(13)7-17-10(3-5-16-6-10)9-8(11)2-1-4-14(9)15/h1-2,4H,3,5-7H2
InChIKeyXMBGCTSNVWESIH-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.06
Rot. Bonds

About 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]

5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] (PubChem CID 162728794) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane].

Molecular Properties

Compound Name5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]
PubChem CID162728794
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]
SMILES[O-][n+]1cccc2c1C1(CCOC1)OCC2(F)F
InChIInChI=1S/C11H11F2NO3/c12-11(13)7-17-10(3-5-16-6-10)9-8(11)2-1-4-14(9)15/h1-2,4H,3,5-7H2
InChIKeyXMBGCTSNVWESIH-UHFFFAOYSA-N
XLogP1.06
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
The IUPAC name of 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] (CID 162728794) is 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane].
What is the SMILES notation for 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
The canonical SMILES for 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] is [O-][n+]1cccc2c1C1(CCOC1)OCC2(F)F.
What is the InChIKey of 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
The InChIKey is XMBGCTSNVWESIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-11(13)7-17-10(3-5-16-6-10)9-8(11)2-1-4-14(9)15/h1-2,4H,3,5-7H2.
What are the key properties of 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane]?
5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] has a molecular weight of 243.21 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-oxidospiro[6H-pyrano[3,4-b]pyridin-1-ium-8,3'-oxolane] is sourced from PubChem (CID 162728794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).