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

C36H56O8 — CID 160614661

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

1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 160614661) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 160614661
• Molecular Formula: C36H56O8
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.40
• IUPAC Name: 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC1(OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC23CC4CC(CC(C)(C4)C2)C3)C(=O)OC2CCOC2=O)CCCC1
• InChI: InChI=1S/C36H56O8/c1-8-33(6,30(40)44-36-19-24-16-25(20-36)18-32(5,17-24)22-36)23-34(7,29(39)42-26-12-15-41-27(26)37)21-31(3,4)28(38)43-35(9-2)13-10-11-14-35/h24-26H,8-23H2,1-7H3
• InChIKey: RFXYJEGJJHEFLH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	7.24
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 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 160614661) is 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

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

The canonical SMILES for 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC1(OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC23CC4CC(CC(C)(C4)C2)C3)C(=O)OC2CCOC2=O)CCCC1.

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

The InChIKey is RFXYJEGJJHEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O8/c1-8-33(6,30(40)44-36-19-24-16-25(20-36)18-32(5,17-24)22-36)23-34(7,29(39)42-26-12-15-41-27(26)37)21-31(3,4)28(38)43-35(9-2)13-10-11-14-35/h24-26H,8-23H2,1-7H3.

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

1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 616.84 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 160614661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).