2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate

C52H78N4O11 — CID 146527901

About 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate

2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (PubChem CID 146527901) has the molecular formula C52H78N4O11 and a molecular weight of 935.21 g/mol. Its IUPAC name is 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
• PubChem CID: 146527901
• Molecular Formula: C52H78N4O11
• Molecular Weight: 935.21 g/mol
• Exact Mass: 934.57
• IUPAC Name: 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
• SMILES: CC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1
• InChI: InChI=1S/C52H78N4O11/c1-45(2)23-33(49(9,10)53-45)27-64-41(57)37-19-17-31(21-39(37)43(59)66-29-35-25-47(5,6)55(62)51(35,13)14)32-18-20-38(42(58)65-28-34-24-46(3,4)54(61)50(34,11)12)40(22-32)44(60)67-30-36-26-48(7,8)56(63)52(36,15)16/h17-22,33-36,53,61-63H,23-30H2,1-16H3
• InChIKey: QDDOYLAIGZNJEI-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 187.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.21
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

The IUPAC name of 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate (CID 146527901) is 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

The canonical SMILES for 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is CC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c(C(=O)OCC4CC(C)(C)N(O)C4(C)C)c3)cc2C(=O)OCC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1.

What is the InChIKey of 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

The InChIKey is QDDOYLAIGZNJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N4O11/c1-45(2)23-33(49(9,10)53-45)27-64-41(57)37-19-17-31(21-39(37)43(59)66-29-35-25-47(5,6)55(62)51(35,13)14)32-18-20-38(42(58)65-28-34-24-46(3,4)54(61)50(34,11)12)40(22-32)44(60)67-30-36-26-48(7,8)56(63)52(36,15)16/h17-22,33-36,53,61-63H,23-30H2,1-16H3.

What are the key properties of 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate?

2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate has a molecular weight of 935.21 g/mol, XLogP of 8.95, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 146527901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).