[(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate

C17H22O5S — CID 88508039

IUPAC[(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@]12C[C@H](CO1)[C@H](COS(=O)(=O)c1ccc(C)cc1)CC2=O
InChIInChI=1S/C17H22O5S/c1-3-17-9-14(10-21-17)13(8-16(17)18)11-22-23(19,20)15-6-4-12(2)5-7-15/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+,17+/m0/s1
InChIKeyIZRKREDLUYFBJD-JJRVBVJISA-N
MW338.43 g/mol
LogP2.47
Rot. Bonds5

About [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate

[(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 88508039) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID88508039
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name[(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@]12C[C@H](CO1)[C@H](COS(=O)(=O)c1ccc(C)cc1)CC2=O
InChIInChI=1S/C17H22O5S/c1-3-17-9-14(10-21-17)13(8-16(17)18)11-22-23(19,20)15-6-4-12(2)5-7-15/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+,17+/m0/s1
InChIKeyIZRKREDLUYFBJD-JJRVBVJISA-N
XLogP2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate (CID 88508039) is [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate is CC[C@]12C[C@H](CO1)[C@H](COS(=O)(=O)c1ccc(C)cc1)CC2=O.
What is the InChIKey of [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IZRKREDLUYFBJD-JJRVBVJISA-N. The full InChI is InChI=1S/C17H22O5S/c1-3-17-9-14(10-21-17)13(8-16(17)18)11-22-23(19,20)15-6-4-12(2)5-7-15/h4-7,13-14H,3,8-11H2,1-2H3/t13-,14+,17+/m0/s1.
What are the key properties of [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate?
[(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 338.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88508039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).