1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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

C204H303N5O26 — CID 158804883

About 1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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 158804883) has the molecular formula C204H303N5O26 and a molecular weight of 3241.68 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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: 158804883
• Molecular Formula: C204H303N5O26
• Molecular Weight: 3241.68 g/mol
• Exact Mass: 3239.25
• IUPAC Name: 1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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)c1ccncc1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCCC(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1.CCC(CCC(C)(CCCC(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1
• InChI: InChI=1S/C47H68O6.C41H51NO4.C34H53NO4.C32H49NO4.2C25H41NO4/c1-10-44(7,40(49)51-27-17-22-42(2,3)4)25-26-45(8,41(50)53-47-31-34-28-35(32-47)30-36(29-34)33-47)24-23-43(5,6)39(48)52-46(9,37-18-13-11-14-19-37)38-20-15-12-16-21-38;1-4-33(36-18-11-12-23-42-36)20-22-39(2,38(44)46-41-27-30-24-31(28-41)26-32(25-30)29-41)21-13-19-37(43)45-40(3,34-14-7-5-8-15-34)35-16-9-6-10-17-35;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;1-7-30(5,26-11-8-9-16-33-26)14-15-31(6,13-10-12-27(34)36-29(2,3)4)28(35)37-32-20-23-17-24(21-32)19-25(18-23)22-32;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/h11-16,18-21,34-36H,10,17,22-33H2,1-9H3;5-12,14-18,23,30-33H,4,13,19-22,24-29H2,1-3H3;10-11,16-17,24-26H,9,12-15,18-23H2,1-8H3;8-9,11,16,23-25H,7,10,12-15,17-22H2,1-6H3;11-12,17-18H,10,13-16H2,1-9H3;11-13,18H,10,14-17H2,1-9H3
• InChIKey: ITYIFJKONOZOCW-UHFFFAOYSA-N
• XLogP: 48.40
• TPSA: 406.35 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 73
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3241.68
LogP ≤ 5	48.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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 158804883) is 1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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)c1ccncc1.CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OCCCC(C)(C)C.CCC(C)(CCC(C)(CCCC(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1.CCC(CCC(C)(CCCC(=O)OC(C)(c1ccccc1)c1ccccc1)C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccn1.

What is the InChIKey of 1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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 ITYIFJKONOZOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68O6.C41H51NO4.C34H53NO4.C32H49NO4.2C25H41NO4/c1-10-44(7,40(49)51-27-17-22-42(2,3)4)25-26-45(8,41(50)53-47-31-34-28-35(32-47)30-36(29-34)33-47)24-23-43(5,6)39(48)52-46(9,37-18-13-11-14-19-37)38-20-15-12-16-21-38;1-4-33(36-18-11-12-23-42-36)20-22-39(2,38(44)46-41-27-30-24-31(28-41)26-32(25-30)29-41)21-13-19-37(43)45-40(3,34-14-7-5-8-15-34)35-16-9-6-10-17-35;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;1-7-30(5,26-11-8-9-16-33-26)14-15-31(6,13-10-12-27(34)36-29(2,3)4)28(35)37-32-20-23-17-24(21-32)19-25(18-23)22-32;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/h11-16,18-21,34-36H,10,17,22-33H2,1-9H3;5-12,14-18,23,30-33H,4,13,19-22,24-29H2,1-3H3;10-11,16-17,24-26H,9,12-15,18-23H2,1-8H3;8-9,11,16,23-25H,7,10,12-15,17-22H2,1-6H3;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-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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 3241.68 g/mol, XLogP of 48.40, 73 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-adamantyl) 6-O-tert-butyl 2-methyl-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;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-(1-adamantyl) 6-O-(1,1-diphenylethyl) 2-methyl-2-(3-pyridin-2-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 158804883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).