tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane

C36H57IO4Si2 — CID 59466687

IUPACtert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C36H57IO4Si2/c1-27(23-24-32(41-42(11,12)34(3,4)5)33-31(25-26-37)38-36(9,10)39-33)28(2)40-43(35(6,7)8,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h13-24,27-28,31-33H,25-26H2,1-12H3/b24-23-/t27-,28-,31-,32?,33-/m0/s1
InChIKeyPXYHRNFHHNUBQA-PSEXMHTRSA-N
MW736.92 g/mol
LogP8.88
Rot. Bonds12

About tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane

tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane (PubChem CID 59466687) has the molecular formula C36H57IO4Si2 and a molecular weight of 736.92 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane
PubChem CID59466687
Molecular FormulaC36H57IO4Si2
Molecular Weight736.92 g/mol
Exact Mass736.28
IUPAC Nametert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane
SMILESC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C36H57IO4Si2/c1-27(23-24-32(41-42(11,12)34(3,4)5)33-31(25-26-37)38-36(9,10)39-33)28(2)40-43(35(6,7)8,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h13-24,27-28,31-33H,25-26H2,1-12H3/b24-23-/t27-,28-,31-,32?,33-/m0/s1
InChIKeyPXYHRNFHHNUBQA-PSEXMHTRSA-N
XLogP8.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 59466685
[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 91461022
tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 123170955
[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 90946570
[(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyhex-2-enyl] benzoate
CID 91210329
[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 162131182
tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane
CID 91592610
tert-butyl-[(3R,6R)-6-[(5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylheptan-2-yl]oxy-diphenylsilane
CID 58304583
2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate
CID 58304517
2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304953
2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate
CID 91037465

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane (CID 59466687) is tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane is C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI.
What is the InChIKey of tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane?
The InChIKey is PXYHRNFHHNUBQA-PSEXMHTRSA-N. The full InChI is InChI=1S/C36H57IO4Si2/c1-27(23-24-32(41-42(11,12)34(3,4)5)33-31(25-26-37)38-36(9,10)39-33)28(2)40-43(35(6,7)8,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h13-24,27-28,31-33H,25-26H2,1-12H3/b24-23-/t27-,28-,31-,32?,33-/m0/s1.
What are the key properties of tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane?
tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane has a molecular weight of 736.92 g/mol, XLogP of 8.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 59466687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).