tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane

C21H38Br2O4Si — CID 11071617

IUPACtert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane
SMILESC=C[C@@H](CC=C(Br)Br)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C21H38Br2O4Si/c1-11-15(12-13-16(22)23)18(24-8)19(27-28(9,10)20(3,4)5)17-14(2)25-21(6,7)26-17/h11,13-15,17-19H,1,12H2,2-10H3/t14-,15+,17+,18+,19+/m1/s1
InChIKeyMHGHTOBUFZAPIQ-UYKLPWQDSA-N
MW542.43 g/mol
LogP6.76
Rot. Bonds9

About tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane

tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane (PubChem CID 11071617) has the molecular formula C21H38Br2O4Si and a molecular weight of 542.43 g/mol. Its IUPAC name is tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane
PubChem CID11071617
Molecular FormulaC21H38Br2O4Si
Molecular Weight542.43 g/mol
Exact Mass540.09
IUPAC Nametert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane
SMILESC=C[C@@H](CC=C(Br)Br)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C21H38Br2O4Si/c1-11-15(12-13-16(22)23)18(24-8)19(27-28(9,10)20(3,4)5)17-14(2)25-21(6,7)26-17/h11,13-15,17-19H,1,12H2,2-10H3/t14-,15+,17+,18+,19+/m1/s1
InChIKeyMHGHTOBUFZAPIQ-UYKLPWQDSA-N
XLogP6.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(3S,4S)-4-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-5-en-3-yl]oxysilane
CID 154719882
(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-5-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentane-1,4-diol
CID 11014236
(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-en-1-ol
CID 11760912
tert-butyl-[(1R,2S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-enoxy]-dimethylsilane
CID 10940077
[(2S)-2-[(4S,5S)-5-[(2S)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-tert-butyl-dimethylsilane
CID 10991096
tert-butyl-[(2R)-6-(2-ethyl-1,3-dioxolan-2-yl)-4-methylideneheptan-2-yl]oxy-dimethylsilane
CID 11046144
(3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol
CID 11146121
tert-butyl-[(2S,3R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-2-yl]oxy-dimethylsilane
CID 11233615
(2R,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-ol
CID 11407402
tert-butyl-[(1R,2S,3R)-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-ynoxy]-dimethylsilane
CID 11749390
(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-ol
CID 101224335

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane (CID 11071617) is tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane is C=C[C@@H](CC=C(Br)Br)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane?
The InChIKey is MHGHTOBUFZAPIQ-UYKLPWQDSA-N. The full InChI is InChI=1S/C21H38Br2O4Si/c1-11-15(12-13-16(22)23)18(24-8)19(27-28(9,10)20(3,4)5)17-14(2)25-21(6,7)26-17/h11,13-15,17-19H,1,12H2,2-10H3/t14-,15+,17+,18+,19+/m1/s1.
What are the key properties of tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane?
tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane has a molecular weight of 542.43 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S,3R)-6,6-dibromo-3-ethenyl-2-methoxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hex-5-enoxy]-dimethylsilane is sourced from PubChem (CID 11071617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).