3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C34H52F3NO10S — CID 58403314

About 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 58403314) has the molecular formula C34H52F3NO10S and a molecular weight of 723.85 g/mol. Its IUPAC name is 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 58403314
• Molecular Formula: C34H52F3NO10S
• Molecular Weight: 723.85 g/mol
• Exact Mass: 723.33
• IUPAC Name: 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC1(OC(=O)C(C)(CC(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)CC(C)(CC)C(=O)OCC(C)(C)NS(=O)(=O)C(F)(F)F)CCCC1
• InChI: InChI=1S/C34H52F3NO10S/c1-9-31(7,27(41)45-19-30(5,6)38-49(43,44)34(35,36)37)18-32(8,28(42)48-33(10-2)13-11-12-14-33)17-29(3,4)26(40)47-23-20-15-21-22(16-20)25(39)46-24(21)23/h20-24,38H,9-19H2,1-8H3
• InChIKey: DCWFAVXEYJPYNP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 151.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 58403314) is 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC1(OC(=O)C(C)(CC(C)(C)C(=O)OC2C3CC4C(=O)OC2C4C3)CC(C)(CC)C(=O)OCC(C)(C)NS(=O)(=O)C(F)(F)F)CCCC1.

What is the InChIKey of 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The InChIKey is DCWFAVXEYJPYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F3NO10S/c1-9-31(7,27(41)45-19-30(5,6)38-49(43,44)34(35,36)37)18-32(8,28(42)48-33(10-2)13-11-12-14-33)17-29(3,4)26(40)47-23-20-15-21-22(16-20)25(39)46-24(21)23/h20-24,38H,9-19H2,1-8H3.

What are the key properties of 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 723.85 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-ethylcyclopentyl) 5-O-[2-methyl-2-(trifluoromethylsulfonylamino)propyl] 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58403314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).