2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate

C102H128F8O48S4-4 — CID 160561880

About 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate

2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 160561880) has the molecular formula C102H128F8O48S4-4 and a molecular weight of 2402.35 g/mol. Its IUPAC name is 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate
• PubChem CID: 160561880
• Molecular Formula: C102H128F8O48S4-4
• Molecular Weight: 2402.35 g/mol
• Exact Mass: 2400.64
• IUPAC Name: 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate
• SMILES: CC(C)C(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.CC(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.CC(OC(=O)CCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCOC1CC2CCC1C2)C(F)(F)S(=O)(=O)[O-].CCC(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2
• InChI: InChI=1S/C27H36F2O12S.C26H34F2O12S.C25H32F2O12S.C24H30F2O12S/c1-11(2)26(38-17-9-13-4-5-14(17)8-13)41-25(33)21-15-10-16-20(21)24(32)40-23(16)22(15)39-19(31)7-6-18(30)37-12(3)27(28,29)42(34,35)36;1-3-19(37-16-9-12-4-5-13(16)8-12)39-24(31)20-14-10-15-21(20)25(32)40-23(15)22(14)38-18(30)7-6-17(29)36-11(2)26(27,28)41(33,34)35;1-10(25(26,27)40(32,33)34)35-17(28)5-6-18(29)38-21-14-9-15-20(24(31)39-22(15)21)19(14)23(30)37-11(2)36-16-8-12-3-4-13(16)7-12;1-10(24(25,26)39(31,32)33)36-16(27)4-5-17(28)37-20-13-8-14-19(23(30)38-21(14)20)18(13)22(29)35-9-34-15-7-11-2-3-12(15)6-11/h11-17,20-23,26H,4-10H2,1-3H3,(H,34,35,36);11-16,19-23H,3-10H2,1-2H3,(H,33,34,35);10-16,19-22H,3-9H2,1-2H3,(H,32,33,34);10-15,18-21H,2-9H2,1H3,(H,31,32,33)/p-4
• InChIKey: QZKOMJYASSASTL-UHFFFAOYSA-J
• XLogP: 7.24
• TPSA: 686.52 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 46
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2402.35
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate (CID 160561880) is 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate is CC(C)C(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.CC(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.CC(OC(=O)CCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCOC1CC2CCC1C2)C(F)(F)S(=O)(=O)[O-].CCC(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])OC1CC2CCC1C2.

What is the InChIKey of 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

The InChIKey is QZKOMJYASSASTL-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H36F2O12S.C26H34F2O12S.C25H32F2O12S.C24H30F2O12S/c1-11(2)26(38-17-9-13-4-5-14(17)8-13)41-25(33)21-15-10-16-20(21)24(32)40-23(16)22(15)39-19(31)7-6-18(30)37-12(3)27(28,29)42(34,35)36;1-3-19(37-16-9-12-4-5-13(16)8-12)39-24(31)20-14-10-15-21(20)25(32)40-23(15)22(14)38-18(30)7-6-17(29)36-11(2)26(27,28)41(33,34)35;1-10(25(26,27)40(32,33)34)35-17(28)5-6-18(29)38-21-14-9-15-20(24(31)39-22(15)21)19(14)23(30)37-11(2)36-16-8-12-3-4-13(16)7-12;1-10(24(25,26)39(31,32)33)36-16(27)4-5-17(28)37-20-13-8-14-19(23(30)38-21(14)20)18(13)22(29)35-9-34-15-7-11-2-3-12(15)6-11/h11-17,20-23,26H,4-10H2,1-3H3,(H,34,35,36);11-16,19-23H,3-10H2,1-2H3,(H,33,34,35);10-16,19-22H,3-9H2,1-2H3,(H,32,33,34);10-15,18-21H,2-9H2,1H3,(H,31,32,33)/p-4.

What are the key properties of 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate?

2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 2402.35 g/mol, XLogP of 7.24, 46 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-(2-bicyclo[2.2.1]heptanyloxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 160561880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).