[(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C16H29BrOSi — CID 102253418

IUPAC[(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@]1(C)C=C(Br)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H29BrOSi/c1-9-16(6)11-13(17)14(10-12(16)2)18-19(7,8)15(3,4)5/h9,11-12,14H,1,10H2,2-8H3/t12-,14-,16-/m0/s1
InChIKeyPBJAEUHOVFXFIF-NOLJZWGESA-N
MW345.40 g/mol
LogP5.89
Rot. Bonds3

About [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102253418) has the molecular formula C16H29BrOSi and a molecular weight of 345.40 g/mol. Its IUPAC name is [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102253418
Molecular FormulaC16H29BrOSi
Molecular Weight345.40 g/mol
Exact Mass344.12
IUPAC Name[(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@]1(C)C=C(Br)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H29BrOSi/c1-9-16(6)11-13(17)14(10-12(16)2)18-19(7,8)15(3,4)5/h9,11-12,14H,1,10H2,2-8H3/t12-,14-,16-/m0/s1
InChIKeyPBJAEUHOVFXFIF-NOLJZWGESA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 102253418) is [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is C=C[C@@]1(C)C=C(Br)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C.
What is the InChIKey of [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PBJAEUHOVFXFIF-NOLJZWGESA-N. The full InChI is InChI=1S/C16H29BrOSi/c1-9-16(6)11-13(17)14(10-12(16)2)18-19(7,8)15(3,4)5/h9,11-12,14H,1,10H2,2-8H3/t12-,14-,16-/m0/s1.
What are the key properties of [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 345.40 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S)-2-bromo-4-ethenyl-4,5-dimethylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102253418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).