5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C55H98O15Si4 — CID 18716726

About 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18716726) has the molecular formula C55H98O15Si4 and a molecular weight of 1111.72 g/mol. Its IUPAC name is 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 18716726
• Molecular Formula: C55H98O15Si4
• Molecular Weight: 1111.72 g/mol
• Exact Mass: 1110.60
• IUPAC Name: 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(C)(C)CO)C2C(=O)O
• InChI: InChI=1S/C55H98O15Si4/c1-18-35-40(49(60)66-48(35)59)24-23-38-37(42-31-43(38)46(45(42)47(57)58)51(62)65-33-54(6,7)32-56)22-21-36-34-29-41(44(30-34)50(61)67-53(3,4)5)39(36)25-26-55(8,19-2)52(63)64-27-20-28-74(68-71(9,10)11,69-72(12,13)14)70-73(15,16)17/h34-46,56H,18-33H2,1-17H3,(H,57,58)
• InChIKey: LBKXVWIFRDVDMZ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.72
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18716726) is 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC1C(=O)OC(=O)C1CCC1C(CCC2C3CC(C(=O)OC(C)(C)C)C(C3)C2CCC(C)(CC)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C2CC1C(C(=O)OCC(C)(C)CO)C2C(=O)O.

What is the InChIKey of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is LBKXVWIFRDVDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H98O15Si4/c1-18-35-40(49(60)66-48(35)59)24-23-38-37(42-31-43(38)46(45(42)47(57)58)51(62)65-33-54(6,7)32-56)22-21-36-34-29-41(44(30-34)50(61)67-53(3,4)5)39(36)25-26-55(8,19-2)52(63)64-27-20-28-74(68-71(9,10)11,69-72(12,13)14)70-73(15,16)17/h34-46,56H,18-33H2,1-17H3,(H,57,58).

What are the key properties of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1111.72 g/mol, XLogP of 10.89, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18716726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).