[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate

C16H20O6S — CID 134878050

IUPAC[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@]12CCC(=O)[C@H](O1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C16H20O6S/c1-3-16-9-8-13(17)15(22-16)14(21-16)10-20-23(18,19)12-6-4-11(2)5-7-12/h4-7,14-15H,3,8-10H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyKGZFMWSGBYXWLO-HRCADAONSA-N
MW340.40 g/mol
LogP1.95
Rot. Bonds5

About [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate

[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134878050) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate
PubChem CID134878050
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@]12CCC(=O)[C@H](O1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O2
InChIInChI=1S/C16H20O6S/c1-3-16-9-8-13(17)15(22-16)14(21-16)10-20-23(18,19)12-6-4-11(2)5-7-12/h4-7,14-15H,3,8-10H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeyKGZFMWSGBYXWLO-HRCADAONSA-N
XLogP1.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 11529707
[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
[(1s,3s,4As,5r,8as)-3-methoxy-5-methyl-4-oxo-3,4,4a,5,8,8a-hexahydro-1h-isochromen-1-yl]-methyl 4-methylbenzenesulfonate
CID 129758437
[2-[5-(Dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 134880025
Tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
CID 10068733
[2-(4-Hydroxy-4-methyl-3-oxoheptyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 12813215
[(4R,6S)-2,2-dimethyl-6-(toluene-4-sulfonyloxymethyl)-[1,3]dioxan-4-yl]-acetic acid t-butyl ester
CID 15094925
[2-(4-Hydroxy-4,8-dimethyl-3-oxonon-8-enyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 20284857
[2-(4-Hydroxy-4-methyl-3-oxohexyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 20439077
[2-(4-Hydroxy-4-methyl-3-oxononyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 20439101
[2-(4-Hydroxy-4-methyl-3-oxooctyl)-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 20439105

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate (CID 134878050) is [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate is CC[C@]12CCC(=O)[C@H](O1)[C@H](COS(=O)(=O)c1ccc(C)cc1)O2.
What is the InChIKey of [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is KGZFMWSGBYXWLO-HRCADAONSA-N. The full InChI is InChI=1S/C16H20O6S/c1-3-16-9-8-13(17)15(22-16)14(21-16)10-20-23(18,19)12-6-4-11(2)5-7-12/h4-7,14-15H,3,8-10H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate?
[(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 340.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,7S)-5-ethyl-2-oxo-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134878050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).