methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

C44H56O5SSi — CID 22168188

About methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate

methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (PubChem CID 22168188) has the molecular formula C44H56O5SSi and a molecular weight of 725.08 g/mol. Its IUPAC name is methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
• PubChem CID: 22168188
• Molecular Formula: C44H56O5SSi
• Molecular Weight: 725.08 g/mol
• Exact Mass: 724.36
• IUPAC Name: methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
• SMILES: COC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C44H56O5SSi/c1-44(2,3)51(37-28-17-11-18-29-37,38-30-19-12-20-31-38)49-41(43(46)48-5)42(50-34-33-40(45)47-4)39-32-22-21-27-36(39)26-16-9-7-6-8-13-23-35-24-14-10-15-25-35/h10-12,14-15,17-22,24-25,27-32,41-42H,6-9,13,16,23,26,33-34H2,1-5H3
• InChIKey: LKUJITSPMCTPOB-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.08
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

The IUPAC name of methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate (CID 22168188) is methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate.

What is the SMILES notation for methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

The canonical SMILES for methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is COC(=O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC.

What is the InChIKey of methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

The InChIKey is LKUJITSPMCTPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O5SSi/c1-44(2,3)51(37-28-17-11-18-29-37,38-30-19-12-20-31-38)49-41(43(46)48-5)42(50-34-33-40(45)47-4)39-32-22-21-27-36(39)26-16-9-7-6-8-13-23-35-24-14-10-15-25-35/h10-12,14-15,17-22,24-25,27-32,41-42H,6-9,13,16,23,26,33-34H2,1-5H3.

What are the key properties of methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate?

methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate has a molecular weight of 725.08 g/mol, XLogP of 9.27, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate is sourced from PubChem (CID 22168188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).