5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-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

C53H94O15Si4 — CID 18716728

About 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-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-hydroxypropoxycarbonyl)-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 18716728) has the molecular formula C53H94O15Si4 and a molecular weight of 1083.66 g/mol. Its IUPAC name is 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-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-hydroxypropoxycarbonyl)-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: 18716728
• Molecular Formula: C53H94O15Si4
• Molecular Weight: 1083.66 g/mol
• Exact Mass: 1082.57
• IUPAC Name: 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-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)OCCCO)C2C(=O)O
• InChI: InChI=1S/C53H94O15Si4/c1-16-34-39(48(58)64-47(34)57)23-22-37-36(41-32-42(37)45(44(41)46(55)56)50(60)62-27-18-26-54)21-20-35-33-30-40(43(31-33)49(59)65-52(3,4)5)38(35)24-25-53(6,17-2)51(61)63-28-19-29-72(66-69(7,8)9,67-70(10,11)12)68-71(13,14)15/h33-45,54H,16-32H2,1-15H3,(H,55,56)
• InChIKey: KCOMBZDXCZRLEP-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.66
LogP ≤ 5	10.25
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-hydroxypropoxycarbonyl)-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-hydroxypropoxycarbonyl)-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 18716728) is 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-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-hydroxypropoxycarbonyl)-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-hydroxypropoxycarbonyl)-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)OCCCO)C2C(=O)O.

What is the InChIKey of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-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 KCOMBZDXCZRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94O15Si4/c1-16-34-39(48(58)64-47(34)57)23-22-37-36(41-32-42(37)45(44(41)46(55)56)50(60)62-27-18-26-54)21-20-35-33-30-40(43(31-33)49(59)65-52(3,4)5)38(35)24-25-53(6,17-2)51(61)63-28-19-29-72(66-69(7,8)9,67-70(10,11)12)68-71(13,14)15/h33-45,54H,16-32H2,1-15H3,(H,55,56).

What are the key properties of 5-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-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-hydroxypropoxycarbonyl)-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 1083.66 g/mol, XLogP of 10.25, 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-hydroxypropoxycarbonyl)-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 18716728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).