4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one

C17H22O5 — CID 90480118

IUPAC4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one
SMILESCC(=O)CCC1(Cc2ccc(C)cc2)C2(C)OOC1(C)OO2
InChIInChI=1S/C17H22O5/c1-12-5-7-14(8-6-12)11-17(10-9-13(2)18)15(3)19-21-16(17,4)22-20-15/h5-8H,9-11H2,1-4H3
InChIKeyNOZNOOXYWROUEM-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.25
Rot. Bonds5

About 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one

4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one (PubChem CID 90480118) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one.

Molecular Properties

Compound Name4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one
PubChem CID90480118
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one
SMILESCC(=O)CCC1(Cc2ccc(C)cc2)C2(C)OOC1(C)OO2
InChIInChI=1S/C17H22O5/c1-12-5-7-14(8-6-12)11-17(10-9-13(2)18)15(3)19-21-16(17,4)22-20-15/h5-8H,9-11H2,1-4H3
InChIKeyNOZNOOXYWROUEM-UHFFFAOYSA-N
XLogP3.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-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 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one?
The IUPAC name of 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one (CID 90480118) is 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one.
What is the SMILES notation for 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one?
The canonical SMILES for 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one is CC(=O)CCC1(Cc2ccc(C)cc2)C2(C)OOC1(C)OO2.
What is the InChIKey of 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one?
The InChIKey is NOZNOOXYWROUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-12-5-7-14(8-6-12)11-17(10-9-13(2)18)15(3)19-21-16(17,4)22-20-15/h5-8H,9-11H2,1-4H3.
What are the key properties of 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one?
4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one has a molecular weight of 306.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-dimethyl-7-[(4-methylphenyl)methyl]-2,3,5,6-tetraoxabicyclo[2.2.1]heptan-7-yl]butan-2-one is sourced from PubChem (CID 90480118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).