3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate

C53H78O14 — CID 174163730

About 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate

3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate (PubChem CID 174163730) has the molecular formula C53H78O14 and a molecular weight of 939.19 g/mol. Its IUPAC name is 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
• PubChem CID: 174163730
• Molecular Formula: C53H78O14
• Molecular Weight: 939.19 g/mol
• Exact Mass: 938.54
• IUPAC Name: 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C53H78O14/c1-11-49(8,46(59)67-53(30(4)5)34-19-31-18-32(21-34)22-35(53)20-31)27-51(10,47(60)66-52(29(2)3)15-12-13-16-52)28-50(9,45(58)63-38-14-17-61-43(38)56)26-48(6,7)44(57)62-25-39(54)64-40-33-23-36-37(24-33)42(55)65-41(36)40/h29-38,40-41H,11-28H2,1-10H3
• InChIKey: OCFQNWSGHLLVIF-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.19
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?

The IUPAC name of 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate (CID 174163730) is 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate.

What is the SMILES notation for 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?

The canonical SMILES for 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.

What is the InChIKey of 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?

The InChIKey is OCFQNWSGHLLVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78O14/c1-11-49(8,46(59)67-53(30(4)5)34-19-31-18-32(21-34)22-35(53)20-31)27-51(10,47(60)66-52(29(2)3)15-12-13-16-52)28-50(9,45(58)63-38-14-17-61-43(38)56)26-48(6,7)44(57)62-25-39(54)64-40-33-23-36-37(24-33)42(55)65-41(36)40/h29-38,40-41H,11-28H2,1-10H3.

What are the key properties of 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?

3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 939.19 g/mol, XLogP of 8.41, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-oxooxolan-3-yl) 1-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 7-O-(2-propan-2-yl-2-adamantyl) 5-O-(1-propan-2-ylcyclopentyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 174163730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).