[2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

C35H61NO17S6Si — CID 140661206

About [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

[2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (PubChem CID 140661206) has the molecular formula C35H61NO17S6Si and a molecular weight of 988.35 g/mol. Its IUPAC name is [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
• PubChem CID: 140661206
• Molecular Formula: C35H61NO17S6Si
• Molecular Weight: 988.35 g/mol
• Exact Mass: 987.20
• IUPAC Name: [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
• SMILES: CO[Si](CCCNC(=O)SCCC(=O)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(OC)OC
• InChI: InChI=1S/C35H61NO17S6Si/c1-44-60(45-2,46-3)18-4-11-36-33(43)59-17-10-32(42)53-26-35(24-51-30(40)8-15-57,25-52-31(41)9-16-58)20-47-19-34(21-48-27(37)5-12-54,22-49-28(38)6-13-55)23-50-29(39)7-14-56/h54-58H,4-26H2,1-3H3,(H,36,43)
• InChIKey: YSTCMAPWYYMIFT-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 223.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.35
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (CID 140661206) is [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

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

The canonical SMILES for [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is CO[Si](CCCNC(=O)SCCC(=O)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(OC)OC.

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

The InChIKey is YSTCMAPWYYMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61NO17S6Si/c1-44-60(45-2,46-3)18-4-11-36-33(43)59-17-10-32(42)53-26-35(24-51-30(40)8-15-57,25-52-31(41)9-16-58)20-47-19-34(21-48-27(37)5-12-54,22-49-28(38)6-13-55)23-50-29(39)7-14-56/h54-58H,4-26H2,1-3H3,(H,36,43).

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

[2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate has a molecular weight of 988.35 g/mol, XLogP of 2.94, 36 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 140661206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).