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

C37H54O9 — CID 59414741

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

3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 59414741) has the molecular formula C37H54O9 and a molecular weight of 642.83 g/mol. Its IUPAC name is 3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate
• PubChem CID: 59414741
• Molecular Formula: C37H54O9
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.38
• IUPAC Name: 3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(CC(CC(C)(C)C(=O)OC1CCOC1=O)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C37H54O9/c1-5-25(30(38)45-35(4)27-10-21-8-22(12-27)13-28(35)11-21)14-26(19-34(2,3)33(41)44-29-6-7-43-32(29)40)31(39)46-37-17-23-9-24(18-37)16-36(42,15-23)20-37/h21-29,42H,5-20H2,1-4H3
• InChIKey: GVGXGXQTXDJBMF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	5.68
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 3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate (CID 59414741) is 3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate.

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

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

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

The InChIKey is GVGXGXQTXDJBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O9/c1-5-25(30(38)45-35(4)27-10-21-8-22(12-27)13-28(35)11-21)14-26(19-34(2,3)33(41)44-29-6-7-43-32(29)40)31(39)46-37-17-23-9-24(18-37)16-36(42,15-23)20-37/h21-29,42H,5-20H2,1-4H3.

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

3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 642.83 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59414741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).