4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate

C97H82F39O41-7 — CID 164950438

About 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate

4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate (PubChem CID 164950438) has the molecular formula C97H82F39O41-7 and a molecular weight of 2644.60 g/mol. Its IUPAC name is 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate
• PubChem CID: 164950438
• Molecular Formula: C97H82F39O41-7
• Molecular Weight: 2644.60 g/mol
• Exact Mass: 2643.37
• IUPAC Name: 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)C1C2C=CC(C2)C1OC(=O)C(F)(F)C(F)(F)C(=O)[O-].COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)C(F)(F)C(=O)[O-].O=C(O)C1C2C=CC(C2)C1OC(=O)C(F)(F)C(F)(F)C(=O)[O-].O=C(OCC(F)(F)F)C12CC3CC(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])(C3)C1)C2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CC2C=CC1O2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CC2CCC1O2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])(C3)C2
• InChI: InChI=1S/C18H17F9O6.C16H18F4O6.C15H14F6O5.C14H12F4O8.C12H10F4O6.C11H10F6O5.C11H8F6O5/c19-15(20,21)7-32-11(30)13-2-8-1-9(3-13)5-14(4-8,6-13)33-12(31)17(24,25)18(26,27)16(22,23)10(28)29;1-14(2,3)26-11(21)9-7-4-5-8(6-7)10(9)25-13(24)16(19,20)15(17,18)12(22)23;16-13(17,10(23)24)15(20,21)14(18,19)11(25)26-12-3-6-1-7(4-12)9(22)8(2-6)5-12;1-24-9(19)5-3-2-4-6(5)10(20)25-7(4)8(3)26-12(23)14(17,18)13(15,16)11(21)22;13-11(14,9(19)20)12(15,16)10(21)22-7-5-2-1-4(3-5)6(7)8(17)18;2*12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-6-3-4-1-2-5(6)21-4/h8-9H,1-7H2,(H,28,29);4-5,7-10H,6H2,1-3H3,(H,22,23);6-8H,1-5H2,(H,23,24);3-8H,2H2,1H3,(H,21,22);1-2,4-7H,3H2,(H,17,18)(H,19,20);4-6H,1-3H2,(H,18,19);1-2,4-6H,3H2,(H,18,19)/p-7
• InChIKey: ALLNTOVEJDYYDT-UHFFFAOYSA-G
• XLogP: 4.56
• TPSA: 643.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 37
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2644.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate?

The IUPAC name of 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate (CID 164950438) is 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate.

What is the SMILES notation for 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate?

The canonical SMILES for 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate is CC(C)(C)OC(=O)C1C2C=CC(C2)C1OC(=O)C(F)(F)C(F)(F)C(=O)[O-].COC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)C(F)(F)C(=O)[O-].O=C(O)C1C2C=CC(C2)C1OC(=O)C(F)(F)C(F)(F)C(=O)[O-].O=C(OCC(F)(F)F)C12CC3CC(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])(C3)C1)C2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CC2C=CC1O2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CC2CCC1O2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])(C3)C2.

What is the InChIKey of 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate?

The InChIKey is ALLNTOVEJDYYDT-UHFFFAOYSA-G. The full InChI is InChI=1S/C18H17F9O6.C16H18F4O6.C15H14F6O5.C14H12F4O8.C12H10F4O6.C11H10F6O5.C11H8F6O5/c19-15(20,21)7-32-11(30)13-2-8-1-9(3-13)5-14(4-8,6-13)33-12(31)17(24,25)18(26,27)16(22,23)10(28)29;1-14(2,3)26-11(21)9-7-4-5-8(6-7)10(9)25-13(24)16(19,20)15(17,18)12(22)23;16-13(17,10(23)24)15(20,21)14(18,19)11(25)26-12-3-6-1-7(4-12)9(22)8(2-6)5-12;1-24-9(19)5-3-2-4-6(5)10(20)25-7(4)8(3)26-12(23)14(17,18)13(15,16)11(21)22;13-11(14,9(19)20)12(15,16)10(21)22-7-5-2-1-4(3-5)6(7)8(17)18;2*12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-6-3-4-1-2-5(6)21-4/h8-9H,1-7H2,(H,28,29);4-5,7-10H,6H2,1-3H3,(H,22,23);6-8H,1-5H2,(H,23,24);3-8H,2H2,1H3,(H,21,22);1-2,4-7H,3H2,(H,17,18)(H,19,20);4-6H,1-3H2,(H,18,19);1-2,4-6H,3H2,(H,18,19)/p-7.

What are the key properties of 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate?

4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate has a molecular weight of 2644.60 g/mol, XLogP of 4.56, 37 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-carboxy-2-bicyclo[2.2.1]hept-5-enyl)oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]heptan-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hept-5-en-2-yloxy)-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[(4-oxo-1-adamantyl)oxy]pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate;2,2,3,3-tetrafluoro-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]hept-5-enyl]oxy]-4-oxobutanoate is sourced from PubChem (CID 164950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).