tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate

C48H88N4O8 — CID 126536363

About tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate

tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate (PubChem CID 126536363) has the molecular formula C48H88N4O8 and a molecular weight of 849.25 g/mol. Its IUPAC name is tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate
• PubChem CID: 126536363
• Molecular Formula: C48H88N4O8
• Molecular Weight: 849.25 g/mol
• Exact Mass: 848.66
• IUPAC Name: tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate
• SMILES: CN1C(C)(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(CC(O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
• InChI: InChI=1S/C48H88N4O8/c1-41(2)23-31(24-42(3,4)49(41)17)57-37(53)21-35(39(55)59-33-27-45(9,10)51(19)46(11,12)28-33)36(40(56)60-34-29-47(13,14)52(20)48(15,16)30-34)22-38(54)58-32-25-43(5,6)50(18)44(7,8)26-32/h31-37,53H,21-30H2,1-20H3
• InChIKey: DMBHVJRYTFNPNS-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 121.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.25
LogP ≤ 5	7.57
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'}

Frequently Asked Questions

What is the IUPAC name of tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate?

The IUPAC name of tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate (CID 126536363) is tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate.

What is the SMILES notation for tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate?

The canonical SMILES for tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate is CN1C(C)(C)CC(OC(=O)CC(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(CC(O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.

What is the InChIKey of tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate?

The InChIKey is DMBHVJRYTFNPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N4O8/c1-41(2)23-31(24-42(3,4)49(41)17)57-37(53)21-35(39(55)59-33-27-45(9,10)51(19)46(11,12)28-33)36(40(56)60-34-29-47(13,14)52(20)48(15,16)30-34)22-38(54)58-32-25-43(5,6)50(18)44(7,8)26-32/h31-37,53H,21-30H2,1-20H3.

What are the key properties of tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate?

tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate has a molecular weight of 849.25 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypentane-1,2,3-tricarboxylate is sourced from PubChem (CID 126536363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).