pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol

C43H45F16NO12 — CID 161179938

About pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol

pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol (PubChem CID 161179938) has the molecular formula C43H45F16NO12 and a molecular weight of 1071.80 g/mol. Its IUPAC name is pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol.

Molecular Properties

• Compound Name: pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol
• PubChem CID: 161179938
• Molecular Formula: C43H45F16NO12
• Molecular Weight: 1071.80 g/mol
• Exact Mass: 1071.27
• IUPAC Name: pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol
• SMILES: O=C([O-])C(F)(F)CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C1CC(F)(F)C(F)(F)C(=O)O1.OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1cc[nH+]cc1
• InChI: InChI=1S/C19H20F8O6.C14H18F4O3.C5H2F4O3.C5H5N/c20-15(21,12(28)29)6-16(22,23)13(30)33-14-3-9-1-10(4-14)19(11(2-9)5-14)31-7-17(24,25)18(26,27)8-32-19;15-12(16)6-20-14(21-7-13(12,17)18)9-1-8-2-10(14)5-11(19,3-8)4-9;6-4(7)1-2(10)12-3(11)5(4,8)9;1-2-4-6-5-3-1/h9-11H,1-8H2,(H,28,29);8-10,19H,1-7H2;1H2;1-5H
• InChIKey: USHULZSXBUQGTR-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 181.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol?

The IUPAC name of pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol (CID 161179938) is pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol.

What is the SMILES notation for pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol?

The canonical SMILES for pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol is O=C([O-])C(F)(F)CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C1CC(F)(F)C(F)(F)C(=O)O1.OC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1cc[nH+]cc1.

What is the InChIKey of pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol?

The InChIKey is USHULZSXBUQGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F8O6.C14H18F4O3.C5H2F4O3.C5H5N/c20-15(21,12(28)29)6-16(22,23)13(30)33-14-3-9-1-10(4-14)19(11(2-9)5-14)31-7-17(24,25)18(26,27)8-32-19;15-12(16)6-20-14(21-7-13(12,17)18)9-1-8-2-10(14)5-11(19,3-8)4-9;6-4(7)1-2(10)12-3(11)5(4,8)9;1-2-4-6-5-3-1/h9-11H,1-8H2,(H,28,29);8-10,19H,1-7H2;1H2;1-5H.

What are the key properties of pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol?

pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol has a molecular weight of 1071.80 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-1-ium;3,3,4,4-tetrafluorooxane-2,6-dione;2,2,4,4-tetrafluoro-5-oxo-5-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)oxypentanoate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-ol is sourced from PubChem (CID 161179938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).