3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid

C35H50O18S8 — CID 102139151

IUPAC3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid
SMILESCCOC(=S)SCC(=O)OCC(C)(COC(=O)CSC(=S)OCC)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CSC(=S)OCC)COC(=O)CSC(=S)OCC)C(=O)O
InChIInChI=1S/C35H50O18S8/c1-8-44-29(54)58-12-22(36)48-18-34(6,19-49-23(37)13-59-30(55)45-9-2)27(42)52-16-33(5,26(40)41)17-53-28(43)35(7,20-50-24(38)14-60-31(56)46-10-3)21-51-25(39)15-61-32(57)47-11-4/h8-21H2,1-7H3,(H,40,41)
InChIKeyLQXIVSOGZLYKBZ-UHFFFAOYSA-N
MW1015.30 g/mol
LogP4.57
Rot. Bonds27

About 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid

3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid (PubChem CID 102139151) has the molecular formula C35H50O18S8 and a molecular weight of 1015.30 g/mol. Its IUPAC name is 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid
PubChem CID102139151
Molecular FormulaC35H50O18S8
Molecular Weight1015.30 g/mol
Exact Mass1014.08
IUPAC Name3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid
SMILESCCOC(=S)SCC(=O)OCC(C)(COC(=O)CSC(=S)OCC)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CSC(=S)OCC)COC(=O)CSC(=S)OCC)C(=O)O
InChIInChI=1S/C35H50O18S8/c1-8-44-29(54)58-12-22(36)48-18-34(6,19-49-23(37)13-59-30(55)45-9-2)27(42)52-16-33(5,26(40)41)17-53-28(43)35(7,20-50-24(38)14-60-31(56)46-10-3)21-51-25(39)15-61-32(57)47-11-4/h8-21H2,1-7H3,(H,40,41)
InChIKeyLQXIVSOGZLYKBZ-UHFFFAOYSA-N
XLogP4.57
TPSA232.02 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid (CID 102139151) is 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid is CCOC(=S)SCC(=O)OCC(C)(COC(=O)CSC(=S)OCC)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CSC(=S)OCC)COC(=O)CSC(=S)OCC)C(=O)O.
What is the InChIKey of 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid?
The InChIKey is LQXIVSOGZLYKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O18S8/c1-8-44-29(54)58-12-22(36)48-18-34(6,19-49-23(37)13-59-30(55)45-9-2)27(42)52-16-33(5,26(40)41)17-53-28(43)35(7,20-50-24(38)14-60-31(56)46-10-3)21-51-25(39)15-61-32(57)47-11-4/h8-21H2,1-7H3,(H,40,41).
What are the key properties of 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid?
3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid has a molecular weight of 1015.30 g/mol, XLogP of 4.57, 27 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid is sourced from PubChem (CID 102139151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).