2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate

C47H76N4O8 — CID 138724121

About 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate

2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate (PubChem CID 138724121) has the molecular formula C47H76N4O8 and a molecular weight of 825.14 g/mol. Its IUPAC name is 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

• Compound Name: 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
• PubChem CID: 138724121
• Molecular Formula: C47H76N4O8
• Molecular Weight: 825.14 g/mol
• Exact Mass: 824.57
• IUPAC Name: 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
• SMILES: CN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)c(C(=O)OCC3CC(C)(C)NC3(C)C)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C1(C)C
• InChI: InChI=1S/C47H76N4O8/c1-40(2)20-28(44(9,10)48-40)24-56-36(52)32-18-34(38(54)58-26-30-22-42(5,6)50-46(30,13)14)35(39(55)59-27-31-23-43(7,8)51(17)47(31,15)16)19-33(32)37(53)57-25-29-21-41(3,4)49-45(29,11)12/h18-19,28-31,48-50H,20-27H2,1-17H3
• InChIKey: CWPMPYNHHPIIHQ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?

The IUPAC name of 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate (CID 138724121) is 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate.

What is the SMILES notation for 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?

The canonical SMILES for 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate is CN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)c(C(=O)OCC3CC(C)(C)NC3(C)C)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C1(C)C.

What is the InChIKey of 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?

The InChIKey is CWPMPYNHHPIIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76N4O8/c1-40(2)20-28(44(9,10)48-40)24-56-36(52)32-18-34(38(54)58-26-30-22-42(5,6)50-46(30,13)14)35(39(55)59-27-31-23-43(7,8)51(17)47(31,15)16)19-33(32)37(53)57-25-29-21-41(3,4)49-45(29,11)12/h18-19,28-31,48-50H,20-27H2,1-17H3.

What are the key properties of 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate?

2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate has a molecular weight of 825.14 g/mol, XLogP of 7.32, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 138724121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).