3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate

C23H28F3O11S- — CID 154598386

About 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate

3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 154598386) has the molecular formula C23H28F3O11S- and a molecular weight of 569.53 g/mol. Its IUPAC name is 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
• PubChem CID: 154598386
• Molecular Formula: C23H28F3O11S-
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.13
• IUPAC Name: 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
• SMILES: CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])CCCC1
• InChI: InChI=1S/C23H29F3O11S/c1-2-22(7-3-4-8-22)37-21(30)17-12-9-11-16(17)20(29)36-19(11)18(12)35-15(28)6-5-14(27)34-10-13(24)23(25,26)38(31,32)33/h11-13,16-19H,2-10H2,1H3,(H,31,32,33)/p-1
• InChIKey: ICRSHZZQSCJOEE-UHFFFAOYSA-M
• XLogP: 1.77
• TPSA: 162.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?

The IUPAC name of 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate (CID 154598386) is 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate.

What is the SMILES notation for 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?

The canonical SMILES for 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])CCCC1.

What is the InChIKey of 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?

The InChIKey is ICRSHZZQSCJOEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29F3O11S/c1-2-22(7-3-4-8-22)37-21(30)17-12-9-11-16(17)20(29)36-19(11)18(12)35-15(28)6-5-14(27)34-10-13(24)23(25,26)38(31,32)33/h11-13,16-19H,2-10H2,1H3,(H,31,32,33)/p-1.

What are the key properties of 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate?

3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 569.53 g/mol, XLogP of 1.77, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 154598386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).