tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane

C23H39IO3Si — CID 134856275

IUPACtert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane
SMILESC[C@H]([C@H]1O[C@@H](c2ccccc2)OC[C@@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CI
InChIInChI=1S/C23H39IO3Si/c1-16(14-24)21(27-28(7,8)23(4,5)6)18(3)20-17(2)15-25-22(26-20)19-12-10-9-11-13-19/h9-13,16-18,20-22H,14-15H2,1-8H3/t16-,17-,18+,20-,21+,22-/m0/s1
InChIKeyFZWMYEUVEROYLD-GDRZYPCOSA-N
MW518.55 g/mol
LogP6.83
Rot. Bonds7

About tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane

tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane (PubChem CID 134856275) has the molecular formula C23H39IO3Si and a molecular weight of 518.55 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane
PubChem CID134856275
Molecular FormulaC23H39IO3Si
Molecular Weight518.55 g/mol
Exact Mass518.17
IUPAC Nametert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane
SMILESC[C@H]([C@H]1O[C@@H](c2ccccc2)OC[C@@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CI
InChIInChI=1S/C23H39IO3Si/c1-16(14-24)21(27-28(7,8)23(4,5)6)18(3)20-17(2)15-25-22(26-20)19-12-10-9-11-13-19/h9-13,16-18,20-22H,14-15H2,1-8H3/t16-,17-,18+,20-,21+,22-/m0/s1
InChIKeyFZWMYEUVEROYLD-GDRZYPCOSA-N
XLogP6.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 56.83
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'}

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Related Compounds

tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane
CID 11147170
[(Z,2S,3S,4R,8R,9S,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2,4,6,8-tetramethylundec-5-enyl]-triphenylphosphanium iodide
CID 10909289
(2S,4S,5S)-4-[(2S,4R)-3-methoxy-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentan-2-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxane
CID 11733998
[(2R,3R,4S,6Z,8S,9S,10S,11Z,13S)-14-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-9,13-bis(methoxymethoxy)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethyltetradeca-6,11-dien-3-yl]oxy-tert-butyl-dimethylsilane
CID 146028414
(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 11174734
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propyl]-triphenylphosphanium
CID 101220093
[(6R,8S,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 157142781
tert-butyl-[(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylmethoxypentan-3-yl]oxy-dimethylsilane
CID 11080355
(6S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 157295900
(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol
CID 10662734
4-tert-butyl-2-phenyl-1,3-dioxolane
CID 13289090
[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol
CID 11373474

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane (CID 134856275) is tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane is C[C@H]([C@H]1O[C@@H](c2ccccc2)OC[C@@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CI.
What is the InChIKey of tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane?
The InChIKey is FZWMYEUVEROYLD-GDRZYPCOSA-N. The full InChI is InChI=1S/C23H39IO3Si/c1-16(14-24)21(27-28(7,8)23(4,5)6)18(3)20-17(2)15-25-22(26-20)19-12-10-9-11-13-19/h9-13,16-18,20-22H,14-15H2,1-8H3/t16-,17-,18+,20-,21+,22-/m0/s1.
What are the key properties of tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane has a molecular weight of 518.55 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S,4R)-1-iodo-2-methyl-4-[(2S,4S,5S)-5-methyl-2-phenyl-1,3-dioxan-4-yl]pentan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 134856275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).