1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate

C206H302N6O24 — CID 157439458

About 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate

1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate (PubChem CID 157439458) has the molecular formula C206H302N6O24 and a molecular weight of 3246.70 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate.

Molecular Properties

• Compound Name: 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate
• PubChem CID: 157439458
• Molecular Formula: C206H302N6O24
• Molecular Weight: 3246.70 g/mol
• Exact Mass: 3244.26
• IUPAC Name: 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate
• SMILES: CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC)c1ccccn1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC)c1ccncc1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccncc1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccncc1
• InChI: InChI=1S/2C44H57NO4.2C34H53NO4.2C25H41NO4/c1-7-41(4,37-20-14-15-25-45-37)23-24-42(5,39(47)49-44-29-32-26-33(30-44)28-34(27-32)31-44)22-21-40(2,3)38(46)48-43(6,35-16-10-8-11-17-35)36-18-12-9-13-19-36;1-7-41(4,35-18-24-45-25-19-35)22-23-42(5,39(47)49-44-29-32-26-33(30-44)28-34(27-32)31-44)21-20-40(2,3)38(46)48-43(6,36-14-10-8-11-15-36)37-16-12-9-13-17-37;1-9-32(7,27-10-16-35-17-11-27)14-15-33(8,13-12-31(5,6)28(36)38-30(2,3)4)29(37)39-34-21-24-18-25(22-34)20-26(19-24)23-34;1-9-32(7,27-12-10-11-17-35-27)15-16-33(8,14-13-31(5,6)28(36)38-30(2,3)4)29(37)39-34-21-24-18-25(22-34)20-26(19-24)23-34;1-10-24(7,19-11-17-26-18-12-19)15-16-25(8,21(28)29-9)14-13-23(5,6)20(27)30-22(2,3)4;1-10-24(7,19-13-11-12-18-26-19)16-17-25(8,21(28)29-9)15-14-23(5,6)20(27)30-22(2,3)4/h8-20,25,32-34H,7,21-24,26-31H2,1-6H3;8-19,24-25,32-34H,7,20-23,26-31H2,1-6H3;10-11,16-17,24-26H,9,12-15,18-23H2,1-8H3;10-12,17,24-26H,9,13-16,18-23H2,1-8H3;11-12,17-18H,10,13-16H2,1-9H3;11-13,18H,10,14-17H2,1-9H3
• InChIKey: BRMMKARXBMXTON-UHFFFAOYSA-N
• XLogP: 48.83
• TPSA: 392.94 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 70
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3246.70
LogP ≤ 5	48.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate?

The IUPAC name of 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate (CID 157439458) is 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate.

What is the SMILES notation for 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate?

The canonical SMILES for 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate is CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC)c1ccccn1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC)c1ccncc1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccncc1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccncc1.

What is the InChIKey of 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate?

The InChIKey is BRMMKARXBMXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H57NO4.2C34H53NO4.2C25H41NO4/c1-7-41(4,37-20-14-15-25-45-37)23-24-42(5,39(47)49-44-29-32-26-33(30-44)28-34(27-32)31-44)22-21-40(2,3)38(46)48-43(6,35-16-10-8-11-17-35)36-18-12-9-13-19-36;1-7-41(4,35-18-24-45-25-19-35)22-23-42(5,39(47)49-44-29-32-26-33(30-44)28-34(27-32)31-44)21-20-40(2,3)38(46)48-43(6,36-14-10-8-11-15-36)37-16-12-9-13-17-37;1-9-32(7,27-10-16-35-17-11-27)14-15-33(8,13-12-31(5,6)28(36)38-30(2,3)4)29(37)39-34-21-24-18-25(22-34)20-26(19-24)23-34;1-9-32(7,27-12-10-11-17-35-27)15-16-33(8,14-13-31(5,6)28(36)38-30(2,3)4)29(37)39-34-21-24-18-25(22-34)20-26(19-24)23-34;1-10-24(7,19-11-17-26-18-12-19)15-16-25(8,21(28)29-9)14-13-23(5,6)20(27)30-22(2,3)4;1-10-24(7,19-13-11-12-18-26-19)16-17-25(8,21(28)29-9)15-14-23(5,6)20(27)30-22(2,3)4/h8-20,25,32-34H,7,21-24,26-31H2,1-6H3;8-19,24-25,32-34H,7,20-23,26-31H2,1-6H3;10-11,16-17,24-26H,9,12-15,18-23H2,1-8H3;10-12,17,24-26H,9,13-16,18-23H2,1-8H3;11-12,17-18H,10,13-16H2,1-9H3;11-13,18H,10,14-17H2,1-9H3.

What are the key properties of 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate?

1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate has a molecular weight of 3246.70 g/mol, XLogP of 48.83, 70 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-tert-butyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-2-ylpentyl)hexanedioate;6-O-tert-butyl 1-O-methyl 2,5,5-trimethyl-2-(3-methyl-3-pyridin-4-ylpentyl)hexanedioate is sourced from PubChem (CID 157439458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).