tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane

C22H45IO2Si2 — CID 59202256

IUPACtert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
SMILESCC(/C=C\I)=C\[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45IO2Si2/c1-18(13-15-23)17-19(2)20(25-27(11,12)22(6,7)8)14-16-24-26(9,10)21(3,4)5/h13,15,17,19-20H,14,16H2,1-12H3/b15-13-,18-17+/t19-,20-/m0/s1
InChIKeyOMXOQMMIPUEFBI-PJJPUHDZSA-N
MW524.68 g/mol
LogP8.32
Rot. Bonds9

About tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane

tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane (PubChem CID 59202256) has the molecular formula C22H45IO2Si2 and a molecular weight of 524.68 g/mol. Its IUPAC name is tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
PubChem CID59202256
Molecular FormulaC22H45IO2Si2
Molecular Weight524.68 g/mol
Exact Mass524.20
IUPAC Nametert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane
SMILESCC(/C=C\I)=C\[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H45IO2Si2/c1-18(13-15-23)17-19(2)20(25-27(11,12)22(6,7)8)14-16-24-26(9,10)21(3,4)5/h13,15,17,19-20H,14,16H2,1-12H3/b15-13-,18-17+/t19-,20-/m0/s1
InChIKeyOMXOQMMIPUEFBI-PJJPUHDZSA-N
XLogP8.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane (CID 59202256) is tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane is CC(/C=C\I)=C\[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane?
The InChIKey is OMXOQMMIPUEFBI-PJJPUHDZSA-N. The full InChI is InChI=1S/C22H45IO2Si2/c1-18(13-15-23)17-19(2)20(25-27(11,12)22(6,7)8)14-16-24-26(9,10)21(3,4)5/h13,15,17,19-20H,14,16H2,1-12H3/b15-13-,18-17+/t19-,20-/m0/s1.
What are the key properties of tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane?
tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane has a molecular weight of 524.68 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4S,5E,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-4,6-dimethylocta-5,7-dienoxy]-dimethylsilane is sourced from PubChem (CID 59202256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).