5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

C36H54O9 — CID 20675713

About 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 20675713) has the molecular formula C36H54O9 and a molecular weight of 630.82 g/mol. Its IUPAC name is 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
• PubChem CID: 20675713
• Molecular Formula: C36H54O9
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.38
• IUPAC Name: 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(CC(C)(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C36H54O9/c1-7-24(30(39)44-36(6)25-14-22-13-23(16-25)17-26(36)15-22)19-34(4,32(41)43-28-10-8-9-27(37)18-28)21-33(2,3)31(40)45-35(5)11-12-42-29(38)20-35/h22-26,28H,7-21H2,1-6H3
• InChIKey: XVLSNLAQOQXUCM-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (CID 20675713) is 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is CCC(CC(C)(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

The InChIKey is XVLSNLAQOQXUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O9/c1-7-24(30(39)44-36(6)25-14-22-13-23(16-25)17-26(36)15-22)19-34(4,32(41)43-28-10-8-9-27(37)18-28)21-33(2,3)31(40)45-35(5)11-12-42-29(38)20-35/h22-26,28H,7-21H2,1-6H3.

What are the key properties of 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 630.82 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20675713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).