tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane

C17H35IO3Si — CID 46934166

IUPACtert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane
SMILESCOCO[C@H]([C@@H](C)/C=C(/C)I)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35IO3Si/c1-13(10-15(3)18)16(20-12-19-7)14(2)11-21-22(8,9)17(4,5)6/h10,13-14,16H,11-12H2,1-9H3/b15-10-/t13-,14-,16+/m0/s1
InChIKeyXXTUZIVPDPRFQF-SJBPLCOISA-N
MW442.45 g/mol
LogP5.61
Rot. Bonds9

About tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane

tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane (PubChem CID 46934166) has the molecular formula C17H35IO3Si and a molecular weight of 442.45 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane
PubChem CID46934166
Molecular FormulaC17H35IO3Si
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Nametert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane
SMILESCOCO[C@H]([C@@H](C)/C=C(/C)I)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35IO3Si/c1-13(10-15(3)18)16(20-12-19-7)14(2)11-21-22(8,9)17(4,5)6/h10,13-14,16H,11-12H2,1-9H3/b15-10-/t13-,14-,16+/m0/s1
InChIKeyXXTUZIVPDPRFQF-SJBPLCOISA-N
XLogP5.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.61
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane (CID 46934166) is tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane is COCO[C@H]([C@@H](C)/C=C(/C)I)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane?
The InChIKey is XXTUZIVPDPRFQF-SJBPLCOISA-N. The full InChI is InChI=1S/C17H35IO3Si/c1-13(10-15(3)18)16(20-12-19-7)14(2)11-21-22(8,9)17(4,5)6/h10,13-14,16H,11-12H2,1-9H3/b15-10-/t13-,14-,16+/m0/s1.
What are the key properties of tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane?
tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane has a molecular weight of 442.45 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane is sourced from PubChem (CID 46934166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).