tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane

C22H47IO2Si2 — CID 91001926

IUPACtert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane
SMILESCC(=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)CI
InChIInChI=1S/C22H47IO2Si2/c1-17(15-23)14-18(2)20(25-27(12,13)22(7,8)9)19(3)16-24-26(10,11)21(4,5)6/h14,18-20H,15-16H2,1-13H3/t18-,19-,20+/m0/s1
InChIKeyNLDRADVTRFVCCM-SLFFLAALSA-N
MW526.69 g/mol
LogP8.05
Rot. Bonds9

About tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane

tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane (PubChem CID 91001926) has the molecular formula C22H47IO2Si2 and a molecular weight of 526.69 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane
PubChem CID91001926
Molecular FormulaC22H47IO2Si2
Molecular Weight526.69 g/mol
Exact Mass526.22
IUPAC Nametert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane
SMILESCC(=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)CI
InChIInChI=1S/C22H47IO2Si2/c1-17(15-23)14-18(2)20(25-27(12,13)22(7,8)9)19(3)16-24-26(10,11)21(4,5)6/h14,18-20H,15-16H2,1-13H3/t18-,19-,20+/m0/s1
InChIKeyNLDRADVTRFVCCM-SLFFLAALSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane (CID 91001926) is tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane is CC(=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)CI.
What is the InChIKey of tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane?
The InChIKey is NLDRADVTRFVCCM-SLFFLAALSA-N. The full InChI is InChI=1S/C22H47IO2Si2/c1-17(15-23)14-18(2)20(25-27(12,13)22(7,8)9)19(3)16-24-26(10,11)21(4,5)6/h14,18-20H,15-16H2,1-13H3/t18-,19-,20+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane?
tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane has a molecular weight of 526.69 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-5-enoxy]-dimethylsilane is sourced from PubChem (CID 91001926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).