tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane

C22H35IO3Si — CID 134974569

IUPACtert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane
SMILESCCC/C=C\[C@@H](C#CC#CC1OC(C)(C)O[C@H]1CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35IO3Si/c1-9-10-11-14-18(26-27(7,8)21(2,3)4)15-12-13-16-19-20(17-23)25-22(5,6)24-19/h11,14,18-20H,9-10,17H2,1-8H3/b14-11-/t18-,19?,20-/m0/s1
InChIKeyOQXWUMKYILOHEF-VWJUMELCSA-N
MW502.51 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane

tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane (PubChem CID 134974569) has the molecular formula C22H35IO3Si and a molecular weight of 502.51 g/mol. Its IUPAC name is tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane
PubChem CID134974569
Molecular FormulaC22H35IO3Si
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Nametert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane
SMILESCCC/C=C\[C@@H](C#CC#CC1OC(C)(C)O[C@H]1CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35IO3Si/c1-9-10-11-14-18(26-27(7,8)21(2,3)4)15-12-13-16-19-20(17-23)25-22(5,6)24-19/h11,14,18-20H,9-10,17H2,1-8H3/b14-11-/t18-,19?,20-/m0/s1
InChIKeyOQXWUMKYILOHEF-VWJUMELCSA-N
XLogP5.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane (CID 134974569) is tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane is CCC/C=C\[C@@H](C#CC#CC1OC(C)(C)O[C@H]1CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane?
The InChIKey is OQXWUMKYILOHEF-VWJUMELCSA-N. The full InChI is InChI=1S/C22H35IO3Si/c1-9-10-11-14-18(26-27(7,8)21(2,3)4)15-12-13-16-19-20(17-23)25-22(5,6)24-19/h11,14,18-20H,9-10,17H2,1-8H3/b14-11-/t18-,19?,20-/m0/s1.
What are the key properties of tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane?
tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane has a molecular weight of 502.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,5S)-1-[(5R)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]dec-6-en-1,3-diyn-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 134974569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).