[2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate

C50H94O23P2S2Si2 — CID 159610935

IUPAC[2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)CCSCCC[Si](C)(OC)OC)COC(=O)CCP(=O)(OCC)OCC.C=CC(=O)OCC(CC)(COC(=O)CCSCCC[Si](OC)(OC)OC)COC(=O)CCP(=O)(OCC)OCC
InChIInChI=1S/C25H47O12PSSi.C25H47O11PSSi/c1-8-22(26)33-19-25(9-2,20-34-23(27)13-15-38(29,36-10-3)37-11-4)21-35-24(28)14-17-39-16-12-18-40(30-5,31-6)32-7;1-8-22(26)32-19-25(9-2,20-33-23(27)13-15-37(29,35-10-3)36-11-4)21-34-24(28)14-17-38-16-12-18-39(7,30-5)31-6/h8H,1,9-21H2,2-7H3;8H,1,9-21H2,2-7H3
InChIKeyMMRIOWORYXCIKA-UHFFFAOYSA-N
MW1245.53 g/mol
LogP8.98
Rot. Bonds49

About [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate

[2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate (PubChem CID 159610935) has the molecular formula C50H94O23P2S2Si2 and a molecular weight of 1245.53 g/mol. Its IUPAC name is [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Name[2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate
PubChem CID159610935
Molecular FormulaC50H94O23P2S2Si2
Molecular Weight1245.53 g/mol
Exact Mass1244.46
IUPAC Name[2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)CCSCCC[Si](C)(OC)OC)COC(=O)CCP(=O)(OCC)OCC.C=CC(=O)OCC(CC)(COC(=O)CCSCCC[Si](OC)(OC)OC)COC(=O)CCP(=O)(OCC)OCC
InChIInChI=1S/C25H47O12PSSi.C25H47O11PSSi/c1-8-22(26)33-19-25(9-2,20-34-23(27)13-15-38(29,36-10-3)37-11-4)21-35-24(28)14-17-39-16-12-18-40(30-5,31-6)32-7;1-8-22(26)32-19-25(9-2,20-33-23(27)13-15-37(29,35-10-3)36-11-4)21-34-24(28)14-17-38-16-12-18-39(7,30-5)31-6/h8H,1,9-21H2,2-7H3;8H,1,9-21H2,2-7H3
InChIKeyMMRIOWORYXCIKA-UHFFFAOYSA-N
XLogP8.98
TPSA275.01 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.53
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate with MolForge

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Related Compounds

[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042
3-[dimethoxy(methyl)silyl]propyl prop-2-enoate;3-triethoxysilylpropyl prop-2-enoate
CID 87188845
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
CID 58918751
[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate
CID 162695056
10-diethoxyphosphoryldecan-1-amine;1-[3-[3-(10-diethoxyphosphoryldecylamino)-3-oxopropyl]sulfanylpropanoyloxy]ethenyl 2-methylprop-2-enoate;tetrakis(dimethoxy-(3-methoxypropyl)-methylsilane);3-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanylpropanoic acid;10-[3-[3-[1-(2-methylprop-2-enoyloxy)ethenoxy]-3-oxopropyl]sulfanylpropanoylamino]decylphosphonic acid;1-prop-2-enoyloxyethenyl 2-methylprop-2-enoate
CID 159839521
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
2-[3-[2-[2,2-bis[[2-[3-oxo-3-(2-prop-2-enoyloxyethoxy)propyl]sulfanylacetyl]oxymethyl]butoxy]-2-oxoethyl]sulfanylpropanoyloxy]ethyl 4,4-dimethylpentanoate
CID 90228001
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate?
The IUPAC name of [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate (CID 159610935) is [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate.
What is the SMILES notation for [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate?
The canonical SMILES for [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate is C=CC(=O)OCC(CC)(COC(=O)CCSCCC[Si](C)(OC)OC)COC(=O)CCP(=O)(OCC)OCC.C=CC(=O)OCC(CC)(COC(=O)CCSCCC[Si](OC)(OC)OC)COC(=O)CCP(=O)(OCC)OCC.
What is the InChIKey of [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate?
The InChIKey is MMRIOWORYXCIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47O12PSSi.C25H47O11PSSi/c1-8-22(26)33-19-25(9-2,20-34-23(27)13-15-38(29,36-10-3)37-11-4)21-35-24(28)14-17-39-16-12-18-40(30-5,31-6)32-7;1-8-22(26)32-19-25(9-2,20-33-23(27)13-15-37(29,35-10-3)36-11-4)21-34-24(28)14-17-38-16-12-18-39(7,30-5)31-6/h8H,1,9-21H2,2-7H3;8H,1,9-21H2,2-7H3.
What are the key properties of [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate?
[2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate has a molecular weight of 1245.53 g/mol, XLogP of 8.98, 49 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate is sourced from PubChem (CID 159610935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).