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

C31H48O8 — CID 59950350

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

3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59950350) has the molecular formula C31H48O8 and a molecular weight of 548.72 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 59950350
• Molecular Formula: C31H48O8
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.33
• IUPAC Name: 3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OC1(C)COC(=O)C1)C(=O)OC)C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C31H48O8/c1-9-28(4,26(35)39-31(7)21-11-19-10-20(13-21)14-22(31)12-19)17-29(5,25(34)36-8)16-27(2,3)24(33)38-30(6)15-23(32)37-18-30/h19-22H,9-18H2,1-8H3
• InChIKey: AUOYZMSJCUZDPK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59950350) is 3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

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

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

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

The InChIKey is AUOYZMSJCUZDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O8/c1-9-28(4,26(35)39-31(7)21-11-19-10-20(13-21)14-22(31)12-19)17-29(5,25(34)36-8)16-27(2,3)24(33)38-30(6)15-23(32)37-18-30/h19-22H,9-18H2,1-8H3.

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

3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 548.72 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59950350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).