[2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate

C24H39NO12S4 — CID 118214442

About [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate

[2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate (PubChem CID 118214442) has the molecular formula C24H39NO12S4 and a molecular weight of 661.84 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate
• PubChem CID: 118214442
• Molecular Formula: C24H39NO12S4
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.14
• IUPAC Name: [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate
• SMILES: CC(=O)OCC(CN=O)(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)COC(=O)CCS
• InChI: InChI=1S/C24H39NO12S4/c1-18(26)33-13-23(10-25-31,14-34-19(27)2-6-38)11-32-12-24(15-35-20(28)3-7-39,16-36-21(29)4-8-40)17-37-22(30)5-9-41/h38-41H,2-17H2,1H3
• InChIKey: AKFHMACYMZDWAQ-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 170.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate?

The IUPAC name of [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate (CID 118214442) is [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate.

What is the SMILES notation for [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate?

The canonical SMILES for [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate is CC(=O)OCC(CN=O)(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)COC(=O)CCS.

What is the InChIKey of [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate?

The InChIKey is AKFHMACYMZDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO12S4/c1-18(26)33-13-23(10-25-31,14-34-19(27)2-6-38)11-32-12-24(15-35-20(28)3-7-39,16-36-21(29)4-8-40)17-37-22(30)5-9-41/h38-41H,2-17H2,1H3.

What are the key properties of [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate?

[2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate has a molecular weight of 661.84 g/mol, XLogP of 1.76, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 118214442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).