[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate

C20H27NO4S — CID 59030292

IUPAC[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCCc1cc(C)cc(C)c1C1=C(OS(C)(=O)=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C20H27NO4S/c1-5-15-12-13(2)11-14(3)16(15)17-18(25-26(4,23)24)20(21-19(17)22)9-7-6-8-10-20/h11-12H,5-10H2,1-4H3,(H,21,22)
InChIKeyLXDZUUXYURWCFE-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.39
Rot. Bonds4

About [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate

[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (PubChem CID 59030292) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
PubChem CID59030292
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCCc1cc(C)cc(C)c1C1=C(OS(C)(=O)=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C20H27NO4S/c1-5-15-12-13(2)11-14(3)16(15)17-18(25-26(4,23)24)20(21-19(17)22)9-7-6-8-10-20/h11-12H,5-10H2,1-4H3,(H,21,22)
InChIKeyLXDZUUXYURWCFE-UHFFFAOYSA-N
XLogP3.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The IUPAC name of [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (CID 59030292) is [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.
What is the SMILES notation for [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The canonical SMILES for [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is CCc1cc(C)cc(C)c1C1=C(OS(C)(=O)=O)C2(CCCCC2)NC1=O.
What is the InChIKey of [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The InChIKey is LXDZUUXYURWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-5-15-12-13(2)11-14(3)16(15)17-18(25-26(4,23)24)20(21-19(17)22)9-7-6-8-10-20/h11-12H,5-10H2,1-4H3,(H,21,22).
What are the key properties of [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate has a molecular weight of 377.51 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is sourced from PubChem (CID 59030292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).