[2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate

C62H124O14S3Si3 — CID 87186151

IUPAC[2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate
SMILESCCCCCCCC(=O)OCC(CC)(CO[Si](C)(CCCSC(=O)CCCCCCC)OCC(CC)(COC(=O)CCCCCCC)CO[Si](CCCSC(=O)CCCCCCC)(OCC)OCC)CO[Si](CCCS)(OCC)OCC
InChIInChI=1S/C62H124O14S3Si3/c1-12-22-26-30-34-41-57(63)67-51-61(16-5,55-75-81(69-18-7,70-19-8)49-38-45-77)53-73-80(11,48-39-46-78-59(65)43-36-32-28-24-14-3)74-54-62(17-6,52-68-58(64)42-35-31-27-23-13-2)56-76-82(71-20-9,72-21-10)50-40-47-79-60(66)44-37-33-29-25-15-4/h77H,12-56H2,1-11H3
InChIKeyMOVXYTVVTJBMAS-UHFFFAOYSA-N
MW1274.12 g/mol
LogP17.09
Rot. Bonds61

About [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate

[2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate (PubChem CID 87186151) has the molecular formula C62H124O14S3Si3 and a molecular weight of 1274.12 g/mol. Its IUPAC name is [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate.

Molecular Properties

Compound Name[2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate
PubChem CID87186151
Molecular FormulaC62H124O14S3Si3
Molecular Weight1274.12 g/mol
Exact Mass1272.75
IUPAC Name[2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate
SMILESCCCCCCCC(=O)OCC(CC)(CO[Si](C)(CCCSC(=O)CCCCCCC)OCC(CC)(COC(=O)CCCCCCC)CO[Si](CCCSC(=O)CCCCCCC)(OCC)OCC)CO[Si](CCCS)(OCC)OCC
InChIInChI=1S/C62H124O14S3Si3/c1-12-22-26-30-34-41-57(63)67-51-61(16-5,55-75-81(69-18-7,70-19-8)49-38-45-77)53-73-80(11,48-39-46-78-59(65)43-36-32-28-24-14-3)74-54-62(17-6,52-68-58(64)42-35-31-27-23-13-2)56-76-82(71-20-9,72-21-10)50-40-47-79-60(66)44-37-33-29-25-15-4/h77H,12-56H2,1-11H3
InChIKeyMOVXYTVVTJBMAS-UHFFFAOYSA-N
XLogP17.09
TPSA160.58 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds61
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.12
LogP ≤ 517.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate with MolForge

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Related Compounds

S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
[3-[2,2-bis(hydroxymethyl)butoxy]-2-[[2,2-bis(hydroxymethyl)butoxy-ethoxy-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-3-ethoxysilyloxy-2-ethyl-6-sulfanylhexyl] octanoate
CID 173026618
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
[2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethyl-3-methylsilyloxy-6-sulfanylhexoxy]-(3-acetylsulfanylpropyl)-methylsilyl]oxymethyl]-2-[(3-acetylsulfanylpropyl-ethoxy-methylsilyl)oxymethyl]butyl] acetate
CID 173026662
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate?
The IUPAC name of [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate (CID 87186151) is [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate.
What is the SMILES notation for [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate?
The canonical SMILES for [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate is CCCCCCCC(=O)OCC(CC)(CO[Si](C)(CCCSC(=O)CCCCCCC)OCC(CC)(COC(=O)CCCCCCC)CO[Si](CCCSC(=O)CCCCCCC)(OCC)OCC)CO[Si](CCCS)(OCC)OCC.
What is the InChIKey of [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate?
The InChIKey is MOVXYTVVTJBMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H124O14S3Si3/c1-12-22-26-30-34-41-57(63)67-51-61(16-5,55-75-81(69-18-7,70-19-8)49-38-45-77)53-73-80(11,48-39-46-78-59(65)43-36-32-28-24-14-3)74-54-62(17-6,52-68-58(64)42-35-31-27-23-13-2)56-76-82(71-20-9,72-21-10)50-40-47-79-60(66)44-37-33-29-25-15-4/h77H,12-56H2,1-11H3.
What are the key properties of [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate?
[2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate has a molecular weight of 1274.12 g/mol, XLogP of 17.09, 61 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-[[diethoxy(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-(octanoyloxymethyl)butoxy]-methyl-(3-octanoylsulfanylpropyl)silyl]oxymethyl]-2-[[diethoxy(3-sulfanylpropyl)silyl]oxymethyl]butyl] octanoate is sourced from PubChem (CID 87186151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).