[(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

C21H34O4SSi — CID 10047204

IUPAC[(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H]2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]1C2
InChIInChI=1S/C21H34O4SSi/c1-5-27(6-2,7-3)25-21-14-17-12-18(20(21)13-17)15-24-26(22,23)19-10-8-16(4)9-11-19/h8-11,17-18,20-21H,5-7,12-15H2,1-4H3/t17-,18+,20-,21+/m1/s1
InChIKeyZWTAZRXRVQCAPT-JYRKZWEQSA-N
MW410.65 g/mol
LogP5.14
Rot. Bonds9

About [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

[(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (PubChem CID 10047204) has the molecular formula C21H34O4SSi and a molecular weight of 410.65 g/mol. Its IUPAC name is [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
PubChem CID10047204
Molecular FormulaC21H34O4SSi
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name[(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H]2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]1C2
InChIInChI=1S/C21H34O4SSi/c1-5-27(6-2,7-3)25-21-14-17-12-18(20(21)13-17)15-24-26(22,23)19-10-8-16(4)9-11-19/h8-11,17-18,20-21H,5-7,12-15H2,1-4H3/t17-,18+,20-,21+/m1/s1
InChIKeyZWTAZRXRVQCAPT-JYRKZWEQSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (CID 10047204) is [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is CC[Si](CC)(CC)O[C@H]1C[C@@H]2C[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]1C2.
What is the InChIKey of [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZWTAZRXRVQCAPT-JYRKZWEQSA-N. The full InChI is InChI=1S/C21H34O4SSi/c1-5-27(6-2,7-3)25-21-14-17-12-18(20(21)13-17)15-24-26(22,23)19-10-8-16(4)9-11-19/h8-11,17-18,20-21H,5-7,12-15H2,1-4H3/t17-,18+,20-,21+/m1/s1.
What are the key properties of [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
[(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 410.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6S)-6-triethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10047204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).