3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one

C23H24O4S — CID 11280928

IUPAC3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one
SMILESCc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCCC3)C2=O)c1
InChIInChI=1S/C23H24O4S/c1-16-7-6-8-18(15-16)20-21(17-9-11-19(12-10-17)28(2,25)26)27-23(22(20)24)13-4-3-5-14-23/h6-12,15H,3-5,13-14H2,1-2H3
InChIKeyINTSLNXNGISFFS-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.57
Rot. Bonds3

About 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one

3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one (PubChem CID 11280928) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one
PubChem CID11280928
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one
SMILESCc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCCC3)C2=O)c1
InChIInChI=1S/C23H24O4S/c1-16-7-6-8-18(15-16)20-21(17-9-11-19(12-10-17)28(2,25)26)27-23(22(20)24)13-4-3-5-14-23/h6-12,15H,3-5,13-14H2,1-2H3
InChIKeyINTSLNXNGISFFS-UHFFFAOYSA-N
XLogP4.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one (CID 11280928) is 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one is Cc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCCC3)C2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
The InChIKey is INTSLNXNGISFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-16-7-6-8-18(15-16)20-21(17-9-11-19(12-10-17)28(2,25)26)27-23(22(20)24)13-4-3-5-14-23/h6-12,15H,3-5,13-14H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 11280928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).