S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate

C51H103NO4SSi — CID 150691366

About S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate

S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate (PubChem CID 150691366) has the molecular formula C51H103NO4SSi and a molecular weight of 854.54 g/mol. Its IUPAC name is S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate.

Molecular Properties

• Compound Name: S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
• PubChem CID: 150691366
• Molecular Formula: C51H103NO4SSi
• Molecular Weight: 854.54 g/mol
• Exact Mass: 853.74
• IUPAC Name: S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate
• SMILES: CCCCCCCCCCCCCCCCCCO[Si]1(CCCSC(=O)CCCCCCC)OCCC(CCCCCCCCCCCCCCCCCC)CNO1
• InChI: InChI=1S/C51H103NO4SSi/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-36-38-42-50-44-46-55-58(56-52-49-50,48-41-47-57-51(53)43-39-35-12-9-6-3)54-45-40-37-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h50,52H,4-49H2,1-3H3
• InChIKey: JJYJVYZHYORHIY-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.54
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?

The IUPAC name of S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate (CID 150691366) is S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate.

What is the SMILES notation for S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?

The canonical SMILES for S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate is CCCCCCCCCCCCCCCCCCO[Si]1(CCCSC(=O)CCCCCCC)OCCC(CCCCCCCCCCCCCCCCCC)CNO1.

What is the InChIKey of S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?

The InChIKey is JJYJVYZHYORHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H103NO4SSi/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-36-38-42-50-44-46-55-58(56-52-49-50,48-41-47-57-51(53)43-39-35-12-9-6-3)54-45-40-37-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h50,52H,4-49H2,1-3H3.

What are the key properties of S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate?

S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate has a molecular weight of 854.54 g/mol, XLogP of 17.42, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-(2-octadecoxy-6-octadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] octanethioate is sourced from PubChem (CID 150691366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).