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

C18H22INO4S — CID 59141968

IUPAC[3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCc1cc(I)cc(C)c1C1=C(OS(C)(=O)=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C18H22INO4S/c1-11-9-13(19)10-12(2)14(11)15-16(24-25(3,22)23)18(20-17(15)21)7-5-4-6-8-18/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyDMNDXWPLCXYIGX-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.43
Rot. Bonds3

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

[3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (PubChem CID 59141968) has the molecular formula C18H22INO4S and a molecular weight of 475.35 g/mol. Its IUPAC name is [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
PubChem CID59141968
Molecular FormulaC18H22INO4S
Molecular Weight475.35 g/mol
Exact Mass475.03
IUPAC Name[3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
SMILESCc1cc(I)cc(C)c1C1=C(OS(C)(=O)=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C18H22INO4S/c1-11-9-13(19)10-12(2)14(11)15-16(24-25(3,22)23)18(20-17(15)21)7-5-4-6-8-18/h9-10H,4-8H2,1-3H3,(H,20,21)
InChIKeyDMNDXWPLCXYIGX-UHFFFAOYSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The IUPAC name of [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate (CID 59141968) is [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate.
What is the SMILES notation for [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The canonical SMILES for [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is Cc1cc(I)cc(C)c1C1=C(OS(C)(=O)=O)C2(CCCCC2)NC1=O.
What is the InChIKey of [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
The InChIKey is DMNDXWPLCXYIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO4S/c1-11-9-13(19)10-12(2)14(11)15-16(24-25(3,22)23)18(20-17(15)21)7-5-4-6-8-18/h9-10H,4-8H2,1-3H3,(H,20,21).
What are the key properties of [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate?
[3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate has a molecular weight of 475.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate is sourced from PubChem (CID 59141968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).