3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C21H28O7S — CID 561729

IUPAC3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(C)C(C)OC(=O)C23CCC(C)(OC2=O)C3(C)C)cc1
InChIInChI=1S/C21H28O7S/c1-13-7-9-16(10-8-13)29(24,25)28-15(3)14(2)26-17(22)21-12-11-20(6,19(21,4)5)27-18(21)23/h7-10,14-15H,11-12H2,1-6H3
InChIKeyGKOMGKCFMGDMDG-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.14
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate

3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 561729) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID561729
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(C)C(C)OC(=O)C23CCC(C)(OC2=O)C3(C)C)cc1
InChIInChI=1S/C21H28O7S/c1-13-7-9-16(10-8-13)29(24,25)28-15(3)14(2)26-17(22)21-12-11-20(6,19(21,4)5)27-18(21)23/h7-10,14-15H,11-12H2,1-6H3
InChIKeyGKOMGKCFMGDMDG-UHFFFAOYSA-N
XLogP3.14
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate 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-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 561729) is 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is Cc1ccc(S(=O)(=O)OC(C)C(C)OC(=O)C23CCC(C)(OC2=O)C3(C)C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is GKOMGKCFMGDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7S/c1-13-7-9-16(10-8-13)29(24,25)28-15(3)14(2)26-17(22)21-12-11-20(6,19(21,4)5)27-18(21)23/h7-10,14-15H,11-12H2,1-6H3.
What are the key properties of 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyloxybutan-2-yl 1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 561729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).