2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C26H34F2O13S — CID 159756153

About 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 159756153) has the molecular formula C26H34F2O13S and a molecular weight of 624.61 g/mol. Its IUPAC name is 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 159756153
• Molecular Formula: C26H34F2O13S
• Molecular Weight: 624.61 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CC(C)C(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)OC1CC2CCC1C2
• InChI: InChI=1S/C26H34F2O13S/c1-10(2)25(37-14-9-12-4-5-13(14)8-12)41-24(32)18-17-20-22(40-23(17)31)21(19(18)39-20)38-16(30)7-6-15(29)36-11(3)26(27,28)42(33,34)35/h10-14,17-22,25H,4-9H2,1-3H3,(H,33,34,35)
• InChIKey: UWLRRTCSLFGJAJ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 159756153) is 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(C)C(OC(=O)C1C2OC3C(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)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The InChIKey is UWLRRTCSLFGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O13S/c1-10(2)25(37-14-9-12-4-5-13(14)8-12)41-24(32)18-17-20-22(40-23(17)31)21(19(18)39-20)38-16(30)7-6-15(29)36-11(3)26(27,28)42(33,34)35/h10-14,17-22,25H,4-9H2,1-3H3,(H,33,34,35).

What are the key properties of 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 624.61 g/mol, XLogP of 1.76, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-[1-(2-bicyclo[2.2.1]heptanyloxy)-2-methylpropoxy]carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 159756153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).