3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C32H60O18Si8 — CID 58051936

About 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 58051936) has the molecular formula C32H60O18Si8 and a molecular weight of 957.50 g/mol. Its IUPAC name is 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

• Compound Name: 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• PubChem CID: 58051936
• Molecular Formula: C32H60O18Si8
• Molecular Weight: 957.50 g/mol
• Exact Mass: 956.19
• IUPAC Name: 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCCC[Si]13O[Si]4(CC)O[Si]5(CC)O[Si]6(CC)O[Si](CC)(O4)O[Si](CC)(O[Si](CC)(O6)O[Si](CC)(O5)O1)O3)C2
• InChI: InChI=1S/C32H60O18Si8/c1-11-31(9,10)28(33)37-26-24-22-25-27(26)38-30(35)32(25,23-24)29(34)36-20-19-21-58-48-55(16-6)42-52(13-3)39-51(12-2)40-53(14-4,44-55)46-57(18-8,50-58)47-54(15-5,41-51)45-56(17-7,43-52)49-58/h24-27H,11-23H2,1-10H3
• InChIKey: IZTOOMFREDPUTA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 189.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The IUPAC name of 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 58051936) is 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

What is the SMILES notation for 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The canonical SMILES for 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCCC[Si]13O[Si]4(CC)O[Si]5(CC)O[Si]6(CC)O[Si](CC)(O4)O[Si](CC)(O[Si](CC)(O6)O[Si](CC)(O5)O1)O3)C2.

What is the InChIKey of 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The InChIKey is IZTOOMFREDPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O18Si8/c1-11-31(9,10)28(33)37-26-24-22-25-27(26)38-30(35)32(25,23-24)29(34)36-20-19-21-58-48-55(16-6)42-52(13-3)39-51(12-2)40-53(14-4,44-55)46-57(18-8,50-58)47-54(15-5,41-51)45-56(17-7,43-52)49-58/h24-27H,11-23H2,1-10H3.

What are the key properties of 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 957.50 g/mol, XLogP of 5.14, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)propyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 58051936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).