tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane

C24H46INO3Si2 — CID 56964930

IUPACtert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](Cc1nc(/C=C/I)co1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46INO3Si2/c1-13-20(28-30(9,10)23(3,4)5)18(2)21(29-31(11,12)24(6,7)8)16-22-26-19(14-15-25)17-27-22/h14-15,17-18,20-21H,13,16H2,1-12H3/b15-14+/t18-,20-,21+/m1/s1
InChIKeyHMYUNSMAEAGKNX-PWKBECTKSA-N
MW579.71 g/mol
LogP8.45
Rot. Bonds10

About tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane

tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane (PubChem CID 56964930) has the molecular formula C24H46INO3Si2 and a molecular weight of 579.71 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane
PubChem CID56964930
Molecular FormulaC24H46INO3Si2
Molecular Weight579.71 g/mol
Exact Mass579.21
IUPAC Nametert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](Cc1nc(/C=C/I)co1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46INO3Si2/c1-13-20(28-30(9,10)23(3,4)5)18(2)21(29-31(11,12)24(6,7)8)16-22-26-19(14-15-25)17-27-22/h14-15,17-18,20-21H,13,16H2,1-12H3/b15-14+/t18-,20-,21+/m1/s1
InChIKeyHMYUNSMAEAGKNX-PWKBECTKSA-N
XLogP8.45
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methylhexyl]-1,3-oxazole-4-carbaldehyde
CID 71490748
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane
CID 102287789
[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
CID 16753972
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
butan-2-yloxy-tert-butyl-dimethylsilane;methane
CID 158755840
tert-butyl-dimethyl-pentan-3-yloxysilane;molecular hydrogen
CID 175100098
(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-ol
CID 72722963

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane (CID 56964930) is tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](Cc1nc(/C=C/I)co1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane?
The InChIKey is HMYUNSMAEAGKNX-PWKBECTKSA-N. The full InChI is InChI=1S/C24H46INO3Si2/c1-13-20(28-30(9,10)23(3,4)5)18(2)21(29-31(11,12)24(6,7)8)16-22-26-19(14-15-25)17-27-22/h14-15,17-18,20-21H,13,16H2,1-12H3/b15-14+/t18-,20-,21+/m1/s1.
What are the key properties of tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane has a molecular weight of 579.71 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(E)-2-iodoethenyl]-1,3-oxazol-2-yl]-3-methylhexan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 56964930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).