tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane

C24H49IO3Si2 — CID 134846993

IUPACtert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane
SMILESC/C(=C/CI)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C24H49IO3Si2/c1-18(14-16-25)21-19(2)20(15-17-26-29(12,13)22(3,4)5)27-30(28-21,23(6,7)8)24(9,10)11/h14,19-21H,15-17H2,1-13H3/b18-14-/t19-,20-,21-/m0/s1
InChIKeyIIGARIXXKDFHLA-JHSLXSGWSA-N
MW568.73 g/mol
LogP8.24
Rot. Bonds6

About tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane (PubChem CID 134846993) has the molecular formula C24H49IO3Si2 and a molecular weight of 568.73 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane
PubChem CID134846993
Molecular FormulaC24H49IO3Si2
Molecular Weight568.73 g/mol
Exact Mass568.23
IUPAC Nametert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane
SMILESC/C(=C/CI)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C24H49IO3Si2/c1-18(14-16-25)21-19(2)20(15-17-26-29(12,13)22(3,4)5)27-30(28-21,23(6,7)8)24(9,10)11/h14,19-21H,15-17H2,1-13H3/b18-14-/t19-,20-,21-/m0/s1
InChIKeyIIGARIXXKDFHLA-JHSLXSGWSA-N
XLogP8.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 58.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-1-iodoprop-1-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane
CID 134846498
triethyl-[(1S,5S,6R,7R,9E,11R,13R,15E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-ethyl-16-iodo-6-methylhexadeca-9,15-dienoxy]silane
CID 138981356
tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane
CID 10794047
tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane
CID 11134460
[(E,2S)-1-[(2S,5S,6S)-6-(iodomethyl)-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl]oxy-tri(propan-2-yl)silane
CID 11409855
[(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane
CID 11787336
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methoxy-tert-butyl-dimethylsilane
CID 11799156
tert-butyl-[(E,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2,6-dimethylnon-7-enoxy]-dimethylsilane
CID 71762535
[(E,1R,6S,7S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-1-iodopropan-2-yl]-4,6-dimethylundec-3-enoxy]-triethylsilane
CID 101115063
tert-butyl-[(E,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane
CID 102114944
tert-butyl-[(E,2R,3R,4S)-2-[(4S)-2,2-ditert-butyl-1,3,2-dioxasilinan-4-yl]-6-iodo-4-methylhex-5-en-3-yl]oxy-dimethylsilane
CID 132556391

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane (CID 134846993) is tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane is C/C(=C/CI)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane?
The InChIKey is IIGARIXXKDFHLA-JHSLXSGWSA-N. The full InChI is InChI=1S/C24H49IO3Si2/c1-18(14-16-25)21-19(2)20(15-17-26-29(12,13)22(3,4)5)27-30(28-21,23(6,7)8)24(9,10)11/h14,19-21H,15-17H2,1-13H3/b18-14-/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane has a molecular weight of 568.73 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,5S,6R)-2,2-ditert-butyl-6-[(Z)-4-iodobut-2-en-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 134846993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).