[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

C52H94O13S6 — CID 140903576

IUPAC[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
SMILESCC(C)CSCCC(=O)OCC(COCC(COC(=O)CCSCC(C)C)(COC(=O)CCSCC(C)C)COC(=O)CCSCC(C)C)(COC(=O)CCSCC(C)C)COC(=O)CCSCC(C)C
InChIInChI=1S/C52H94O13S6/c1-39(2)25-66-19-13-45(53)60-33-51(34-61-46(54)14-20-67-26-40(3)4,35-62-47(55)15-21-68-27-41(5)6)31-59-32-52(36-63-48(56)16-22-69-28-42(7)8,37-64-49(57)17-23-70-29-43(9)10)38-65-50(58)18-24-71-30-44(11)12/h39-44H,13-38H2,1-12H3
InChIKeySXAPLVZSVMMMBD-UHFFFAOYSA-N
MW1119.71 g/mol
LogP10.91
Rot. Bonds46

About [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

[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 (PubChem CID 140903576) has the molecular formula C52H94O13S6 and a molecular weight of 1119.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140903576
Molecular FormulaC52H94O13S6
Molecular Weight1119.71 g/mol
Exact Mass1118.50
IUPAC Name[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
SMILESCC(C)CSCCC(=O)OCC(COCC(COC(=O)CCSCC(C)C)(COC(=O)CCSCC(C)C)COC(=O)CCSCC(C)C)(COC(=O)CCSCC(C)C)COC(=O)CCSCC(C)C
InChIInChI=1S/C52H94O13S6/c1-39(2)25-66-19-13-45(53)60-33-51(34-61-46(54)14-20-67-26-40(3)4,35-62-47(55)15-21-68-27-41(5)6)31-59-32-52(36-63-48(56)16-22-69-28-42(7)8,37-64-49(57)17-23-70-29-43(9)10)38-65-50(58)18-24-71-30-44(11)12/h39-44H,13-38H2,1-12H3
InChIKeySXAPLVZSVMMMBD-UHFFFAOYSA-N
XLogP10.91
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.71
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
CID 87208232
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate
CID 177077939
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
[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
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
3-methoxysilylpropyl 3-[3-[2-[[2-[3-[3-(2-methoxyethoxy)-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]-3-[3-[2-methyl-3-oxo-3-(3-trimethoxysilylpropoxy)propyl]sulfanylpropanoyloxy]-2-[3-[2-methyl-3-oxo-3-(3-trimethoxysilylpropoxy)propyl]sulfanylpropanoyloxymethyl]propoxy]methyl]-3-[3-[2-methyl-3-oxo-3-(3-trimethoxysilylpropoxy)propyl]sulfanylpropanoyloxy]-2-[3-[2-methyl-3-oxo-3-(3-trimethoxysilylpropoxy)propyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate
CID 123581674
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate
CID 146252012
[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
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CSCCC(=O)OCC(COCC(COC(=O)CCSCC(C)C)(COC(=O)CCSCC(C)C)COC(=O)CCSCC(C)C)(COC(=O)CCSCC(C)C)COC(=O)CCSCC(C)C.
What is the InChIKey of [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?
The InChIKey is SXAPLVZSVMMMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H94O13S6/c1-39(2)25-66-19-13-45(53)60-33-51(34-61-46(54)14-20-67-26-40(3)4,35-62-47(55)15-21-68-27-41(5)6)31-59-32-52(36-63-48(56)16-22-69-28-42(7)8,37-64-49(57)17-23-70-29-43(9)10)38-65-50(58)18-24-71-30-44(11)12/h39-44H,13-38H2,1-12H3.
What are the key properties of [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?
[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 has a molecular weight of 1119.71 g/mol, XLogP of 10.91, 46 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140903576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).