1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C39H58O9 — CID 59197519

About 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59197519) has the molecular formula C39H58O9 and a molecular weight of 670.88 g/mol. Its IUPAC name is 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 59197519
• Molecular Formula: C39H58O9
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.41
• IUPAC Name: 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC1CCOC1=O
• InChI: InChI=1S/C39H58O9/c1-7-35(4,32(42)46-29-8-9-45-30(29)40)21-36(5,33(43)47-37(6)27-12-23-10-24(14-27)15-28(37)13-23)20-34(2,3)31(41)48-39-18-25-11-26(19-39)17-38(44,16-25)22-39/h23-29,44H,7-22H2,1-6H3
• InChIKey: ODLFRXPPBCRNBB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59197519) is 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC1CCOC1=O.

What is the InChIKey of 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The InChIKey is ODLFRXPPBCRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O9/c1-7-35(4,32(42)46-29-8-9-45-30(29)40)21-36(5,33(43)47-37(6)27-12-23-10-24(14-27)15-28(37)13-23)20-34(2,3)31(41)48-39-18-25-11-26(19-39)17-38(44,16-25)22-39/h23-29,44H,7-22H2,1-6H3.

What are the key properties of 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 670.88 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59197519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).