[2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate

C49H87O8PS — CID 23265721

About [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate

[2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate (PubChem CID 23265721) has the molecular formula C49H87O8PS and a molecular weight of 867.27 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate.

Molecular Properties

• Compound Name: [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate
• PubChem CID: 23265721
• Molecular Formula: C49H87O8PS
• Molecular Weight: 867.27 g/mol
• Exact Mass: 866.59
• IUPAC Name: [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP1(=S)OCC(OCc2ccccc2)CO1)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H87O8PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-48(50)53-41-47(44-56-58(59)54-42-46(43-55-58)52-40-45-36-32-31-33-37-45)57-49(51)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,46-47H,3-30,34-35,38-44H2,1-2H3
• InChIKey: AIYWBRCOUBWHIE-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 89.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.27
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate?

The IUPAC name of [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate (CID 23265721) is [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate.

What is the SMILES notation for [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate?

The canonical SMILES for [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP1(=S)OCC(OCc2ccccc2)CO1)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate?

The InChIKey is AIYWBRCOUBWHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H87O8PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-48(50)53-41-47(44-56-58(59)54-42-46(43-55-58)52-40-45-36-32-31-33-37-45)57-49(51)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,46-47H,3-30,34-35,38-44H2,1-2H3.

What are the key properties of [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate?

[2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate has a molecular weight of 867.27 g/mol, XLogP of 14.84, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-octadecanoyloxy-3-[(5-phenylmethoxy-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)oxy]propyl] octadecanoate is sourced from PubChem (CID 23265721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).