[(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane

C23H34O3SSi — CID 139252768

IUPAC[(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]23CCC(S(=O)(=O)c4ccccc4)=C2CC[C@H]13
InChIInChI=1S/C23H34O3SSi/c1-22(2,3)28(4,5)26-20-13-15-23-16-14-21(19(23)12-11-18(20)23)27(24,25)17-9-7-6-8-10-17/h6-10,18,20H,11-16H2,1-5H3/t18-,20-,23-/m1/s1
InChIKeyOQYGCHHGSFUBSI-KKLQWCBXSA-N
MW418.68 g/mol
LogP6.09
Rot. Bonds4

About [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane

[(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane (PubChem CID 139252768) has the molecular formula C23H34O3SSi and a molecular weight of 418.68 g/mol. Its IUPAC name is [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
PubChem CID139252768
Molecular FormulaC23H34O3SSi
Molecular Weight418.68 g/mol
Exact Mass418.20
IUPAC Name[(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]23CCC(S(=O)(=O)c4ccccc4)=C2CC[C@H]13
InChIInChI=1S/C23H34O3SSi/c1-22(2,3)28(4,5)26-20-13-15-23-16-14-21(19(23)12-11-18(20)23)27(24,25)17-9-7-6-8-10-17/h6-10,18,20H,11-16H2,1-5H3/t18-,20-,23-/m1/s1
InChIKeyOQYGCHHGSFUBSI-KKLQWCBXSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane (CID 139252768) is [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]23CCC(S(=O)(=O)c4ccccc4)=C2CC[C@H]13.
What is the InChIKey of [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is OQYGCHHGSFUBSI-KKLQWCBXSA-N. The full InChI is InChI=1S/C23H34O3SSi/c1-22(2,3)28(4,5)26-20-13-15-23-16-14-21(19(23)12-11-18(20)23)27(24,25)17-9-7-6-8-10-17/h6-10,18,20H,11-16H2,1-5H3/t18-,20-,23-/m1/s1.
What are the key properties of [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane?
[(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 418.68 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 139252768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).