[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate

C25H50O9S4Si2 — CID 171748187

IUPAC[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate
SMILESC[Si](C)(C)O[Si](C)(C)OC(=O)CCSCCC(=O)OCC(COCCCS)(COCCCS)COC(=O)CCS
InChIInChI=1S/C25H50O9S4Si2/c1-39(2,3)34-40(4,5)33-24(28)10-17-38-16-9-23(27)32-21-25(18-29-11-6-13-35,19-30-12-7-14-36)20-31-22(26)8-15-37/h35-37H,6-21H2,1-5H3
InChIKeyRRYOBVZYTXYFPQ-UHFFFAOYSA-N
MW679.11 g/mol
LogP4.66
Rot. Bonds25

About [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate

[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate (PubChem CID 171748187) has the molecular formula C25H50O9S4Si2 and a molecular weight of 679.11 g/mol. Its IUPAC name is [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate
PubChem CID171748187
Molecular FormulaC25H50O9S4Si2
Molecular Weight679.11 g/mol
Exact Mass678.19
IUPAC Name[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate
SMILESC[Si](C)(C)O[Si](C)(C)OC(=O)CCSCCC(=O)OCC(COCCCS)(COCCCS)COC(=O)CCS
InChIInChI=1S/C25H50O9S4Si2/c1-39(2,3)34-40(4,5)33-24(28)10-17-38-16-9-23(27)32-21-25(18-29-11-6-13-35,19-30-12-7-14-36)20-31-22(26)8-15-37/h35-37H,6-21H2,1-5H3
InChIKeyRRYOBVZYTXYFPQ-UHFFFAOYSA-N
XLogP4.66
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.11
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
[2-[3-[3-[2-(2-hydroxyethoxy)propoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 134412888
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
[2-[3-[3-[2-(2-methoxysulfonyloxyethoxy)butoxy]propylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 146766427
[2-[[2,2-bis(3-sulfanylpropanoyloxymethyl)-3-[3-(3-trimethoxysilylpropylcarbamoylsulfanyl)propanoyloxy]propoxy]methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 140661206
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2-[[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2,2-bis[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propoxy]methyl]-2-[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propyl] 3-(2-methylpropylsulfanyl)propanoate
CID 140903576
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
[2,2-bis[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl] 3-prop-2-enoyloxypropanoate
CID 162695050
bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
CID 160575600

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate?
The IUPAC name of [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate (CID 171748187) is [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate is C[Si](C)(C)O[Si](C)(C)OC(=O)CCSCCC(=O)OCC(COCCCS)(COCCCS)COC(=O)CCS.
What is the InChIKey of [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate?
The InChIKey is RRYOBVZYTXYFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O9S4Si2/c1-39(2,3)34-40(4,5)33-24(28)10-17-38-16-9-23(27)32-21-25(18-29-11-6-13-35,19-30-12-7-14-36)20-31-22(26)8-15-37/h35-37H,6-21H2,1-5H3.
What are the key properties of [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate?
[2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate has a molecular weight of 679.11 g/mol, XLogP of 4.66, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[dimethyl(trimethylsilyloxy)silyl]oxy-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 171748187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).