tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane

C17H31IO3Si — CID 166445119

IUPACtert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane
SMILESC=C[C@@]1(OCOC)C(I)=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C17H31IO3Si/c1-10-17(20-12-19-7)13(18)11-14(16(17,5)6)21-22(8,9)15(2,3)4/h10-11,14H,1,12H2,2-9H3/t14-,17+/m0/s1
InChIKeyJSMBQOKYUHQAPG-WMLDXEAASA-N
MW438.42 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane (PubChem CID 166445119) has the molecular formula C17H31IO3Si and a molecular weight of 438.42 g/mol. Its IUPAC name is tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane
PubChem CID166445119
Molecular FormulaC17H31IO3Si
Molecular Weight438.42 g/mol
Exact Mass438.11
IUPAC Nametert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane
SMILESC=C[C@@]1(OCOC)C(I)=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C17H31IO3Si/c1-10-17(20-12-19-7)13(18)11-14(16(17,5)6)21-22(8,9)15(2,3)4/h10-11,14H,1,12H2,2-9H3/t14-,17+/m0/s1
InChIKeyJSMBQOKYUHQAPG-WMLDXEAASA-N
XLogP5.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane (CID 166445119) is tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane is C=C[C@@]1(OCOC)C(I)=C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is JSMBQOKYUHQAPG-WMLDXEAASA-N. The full InChI is InChI=1S/C17H31IO3Si/c1-10-17(20-12-19-7)13(18)11-14(16(17,5)6)21-22(8,9)15(2,3)4/h10-11,14H,1,12H2,2-9H3/t14-,17+/m0/s1.
What are the key properties of tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 438.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,4S)-4-ethenyl-3-iodo-4-(methoxymethoxy)-5,5-dimethylcyclopent-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 166445119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).