tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane

C22H40O3Si — CID 11731683

IUPACtert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane
SMILESCCCCCC[C@@H]1O[C@]23O[C@H]1CCC2=CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-7-8-9-10-13-18-19-16-15-17-12-11-14-20(22(17,23-18)24-19)25-26(5,6)21(2,3)4/h12,18-20H,7-11,13-16H2,1-6H3/t18-,19-,20+,22-/m0/s1
InChIKeyBTHXVWMUKGVINJ-KEZQHZCBSA-N
MW380.65 g/mol
LogP6.34
Rot. Bonds7

About tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane (PubChem CID 11731683) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane
PubChem CID11731683
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nametert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane
SMILESCCCCCC[C@@H]1O[C@]23O[C@H]1CCC2=CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-7-8-9-10-13-18-19-16-15-17-12-11-14-20(22(17,23-18)24-19)25-26(5,6)21(2,3)4/h12,18-20H,7-11,13-16H2,1-6H3/t18-,19-,20+,22-/m0/s1
InChIKeyBTHXVWMUKGVINJ-KEZQHZCBSA-N
XLogP6.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hex-5-en-3-yloxy-tert-butyl-dimethylsilane
CID 25111398
[(6S,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 44598795
[(6R,6aR,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl]oxy-tert-butyl-dimethylsilane
CID 135013965
tert-butyl-[(E)-11-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-(oxan-2-yloxy)undec-10-enoxy]-dimethylsilane
CID 10552899
tert-butyl-[(E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(oxan-2-yloxy)oct-7-enoxy]-dimethylsilane
CID 10836941
tert-butyl-[[(1R,10Z,12S,13R,15S)-13-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5,7,16-trioxatricyclo[10.3.1.04,8]hexadec-10-en-15-yl]oxy]-dimethylsilane
CID 11005757
tert-butyl-[[(1S,2S,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane
CID 11100966
[(3aS,4R,7aS)-6-(methoxymethoxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 11101394
[(3aS,4R,7aS)-6-(2-methoxyethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-tert-butyl-dimethylsilane
CID 100926773
[(S)-cyclohexen-1-yl-[(2S,6S)-6-methoxyoxan-2-yl]methoxy]-triethylsilane
CID 101354581
[(R)-cyclohexen-1-yl-[(2S,6S)-6-methoxyoxan-2-yl]methoxy]-triethylsilane
CID 101354584
tert-butyl-[[(2R,6R)-1,7-dioxaspiro[5.5]undec-10-en-2-yl]methoxy]-dimethylsilane
CID 101379496

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane (CID 11731683) is tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane is CCCCCC[C@@H]1O[C@]23O[C@H]1CCC2=CCC[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane?
The InChIKey is BTHXVWMUKGVINJ-KEZQHZCBSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-7-8-9-10-13-18-19-16-15-17-12-11-14-20(22(17,23-18)24-19)25-26(5,6)21(2,3)4/h12,18-20H,7-11,13-16H2,1-6H3/t18-,19-,20+,22-/m0/s1.
What are the key properties of tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane has a molecular weight of 380.65 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodec-5-en-2-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11731683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).