[(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane

C20H28O3SSi — CID 10547574

IUPAC[(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H28O3SSi/c1-20(2,3)25(4,5)23-18-14-19(16-12-11-15(18)13-16)24(21,22)17-9-7-6-8-10-17/h6-12,14-16,19H,13H2,1-5H3/t15-,16+,19?/m1/s1
InChIKeyVNABCKNPZXOLKI-IEAUQHRDSA-N
MW376.59 g/mol
LogP4.94
Rot. Bonds4

About [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane

[(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane (PubChem CID 10547574) has the molecular formula C20H28O3SSi and a molecular weight of 376.59 g/mol. Its IUPAC name is [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane
PubChem CID10547574
Molecular FormulaC20H28O3SSi
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name[(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H28O3SSi/c1-20(2,3)25(4,5)23-18-14-19(16-12-11-15(18)13-16)24(21,22)17-9-7-6-8-10-17/h6-12,14-16,19H,13H2,1-5H3/t15-,16+,19?/m1/s1
InChIKeyVNABCKNPZXOLKI-IEAUQHRDSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane (CID 10547574) is [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VNABCKNPZXOLKI-IEAUQHRDSA-N. The full InChI is InChI=1S/C20H28O3SSi/c1-20(2,3)25(4,5)23-18-14-19(16-12-11-15(18)13-16)24(21,22)17-9-7-6-8-10-17/h6-12,14-16,19H,13H2,1-5H3/t15-,16+,19?/m1/s1.
What are the key properties of [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane?
[(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 376.59 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-4-(benzenesulfonyl)-2-bicyclo[3.2.1]octa-2,6-dienyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10547574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).