methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate

C20H30O8S — CID 58340324

IUPACmethyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
SMILESCOC(=O)CCOCC(C)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O8S/c1-16-5-7-17(8-6-16)29(23,24)15-20(2,13-27-11-9-18(21)25-3)14-28-12-10-19(22)26-4/h5-8H,9-15H2,1-4H3
InChIKeyXHFOAEKOFCFXHN-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.93
Rot. Bonds13

About methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate

methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate (PubChem CID 58340324) has the molecular formula C20H30O8S and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
PubChem CID58340324
Molecular FormulaC20H30O8S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Namemethyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
SMILESCOC(=O)CCOCC(C)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O8S/c1-16-5-7-17(8-6-16)29(23,24)15-20(2,13-27-11-9-18(21)25-3)14-28-12-10-19(22)26-4/h5-8H,9-15H2,1-4H3
InChIKeyXHFOAEKOFCFXHN-UHFFFAOYSA-N
XLogP1.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The IUPAC name of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate (CID 58340324) is methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The canonical SMILES for methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate is COC(=O)CCOCC(C)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The InChIKey is XHFOAEKOFCFXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8S/c1-16-5-7-17(8-6-16)29(23,24)15-20(2,13-27-11-9-18(21)25-3)14-28-12-10-19(22)26-4/h5-8H,9-15H2,1-4H3.
What are the key properties of methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate has a molecular weight of 430.52 g/mol, XLogP of 1.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate is sourced from PubChem (CID 58340324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).