[3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate

C22H31NO4S — CID 59538243

IUPAC[3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCCc1cc(C)cc(CC)c1C1=C(OS(C)(=O)=O)C2(CCC(C)CC2)NC1=O
InChIInChI=1S/C22H31NO4S/c1-6-16-12-15(4)13-17(7-2)18(16)19-20(27-28(5,25)26)22(23-21(19)24)10-8-14(3)9-11-22/h12-14H,6-11H2,1-5H3,(H,23,24)
InChIKeyDKGIMOJXJPQNAW-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.89
Rot. Bonds5

About [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate

[3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (PubChem CID 59538243) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
PubChem CID59538243
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Name[3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCCc1cc(C)cc(CC)c1C1=C(OS(C)(=O)=O)C2(CCC(C)CC2)NC1=O
InChIInChI=1S/C22H31NO4S/c1-6-16-12-15(4)13-17(7-2)18(16)19-20(27-28(5,25)26)22(23-21(19)24)10-8-14(3)9-11-22/h12-14H,6-11H2,1-5H3,(H,23,24)
InChIKeyDKGIMOJXJPQNAW-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.89
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-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The IUPAC name of [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (CID 59538243) is [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.
What is the SMILES notation for [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The canonical SMILES for [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is CCc1cc(C)cc(CC)c1C1=C(OS(C)(=O)=O)C2(CCC(C)CC2)NC1=O.
What is the InChIKey of [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The InChIKey is DKGIMOJXJPQNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-6-16-12-15(4)13-17(7-2)18(16)19-20(27-28(5,25)26)22(23-21(19)24)10-8-14(3)9-11-22/h12-14H,6-11H2,1-5H3,(H,23,24).
What are the key properties of [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
[3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate has a molecular weight of 405.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-diethyl-4-methylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is sourced from PubChem (CID 59538243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).