tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane

C21H38O2Si — CID 101049803

IUPACtert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2=C[C@H]1CCCCCCCC[C@H]1O[C@@H]21
InChIInChI=1S/C21H38O2Si/c1-21(2,3)24(4,5)23-19-15-17-14-16(19)12-10-8-6-7-9-11-13-18-20(17)22-18/h14,16,18-20H,6-13,15H2,1-5H3/t16-,18-,19+,20+/m1/s1
InChIKeyIFOPJVQKXWMVCZ-LMCOJAPRSA-N
MW350.62 g/mol
LogP6.22
Rot. Bonds2

About tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane

tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane (PubChem CID 101049803) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane
PubChem CID101049803
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Nametert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2=C[C@H]1CCCCCCCC[C@H]1O[C@@H]21
InChIInChI=1S/C21H38O2Si/c1-21(2,3)24(4,5)23-19-15-17-14-16(19)12-10-8-6-7-9-11-13-18-20(17)22-18/h14,16,18-20H,6-13,15H2,1-5H3/t16-,18-,19+,20+/m1/s1
InChIKeyIFOPJVQKXWMVCZ-LMCOJAPRSA-N
XLogP6.22
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane
CID 135011533
trimethyl-[2-methyl-4-[(2S,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-yl]oxysilane
CID 135041015
tert-butyl-dimethyl-[[(13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane
CID 135067890
[(3R)-2-butyl-3-[(E)-3-pentan-3-yloxyprop-1-enyl]cyclohexen-1-yl]oxy-triethylsilane
CID 176427863
hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane
CID 71079950
hydroxy-[1-[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]-2-methylpropan-2-yl]-dimethylsilane
CID 88930959
tert-butyl-[[(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6-oxabicyclo[3.1.0]hex-2-en-2-yl]methoxy]-dimethylsilane
CID 10962328
triethyl-[(1R,6R)-3-methyl-6-[1-[(2R,3R)-3-(2-methylpropyl)oxiran-2-yl]ethenyl]cyclohex-2-en-1-yl]oxysilane
CID 11089438
tert-butyl-dimethyl-[[(2R,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane
CID 11337074
tert-butyl-dimethyl-[[(2R,4S,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane
CID 101049804
lithium 3-[(2R,4R,5R)-4-methyl-5-[(E)-pent-2-en-2-yl]oxolan-2-yl]propoxy-tri(propan-2-yl)silane
CID 177515296
3-[(2R,4R,5R)-4-methyl-5-[(E)-pent-2-en-2-yl]oxolan-2-yl]propoxy-tri(propan-2-yl)silane
CID 177515297

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane (CID 101049803) is tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane is CC(C)(C)[Si](C)(C)O[C@H]1CC2=C[C@H]1CCCCCCCC[C@H]1O[C@@H]21.
What is the InChIKey of tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane?
The InChIKey is IFOPJVQKXWMVCZ-LMCOJAPRSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-21(2,3)24(4,5)23-19-15-17-14-16(19)12-10-8-6-7-9-11-13-18-20(17)22-18/h14,16,18-20H,6-13,15H2,1-5H3/t16-,18-,19+,20+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane?
tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane has a molecular weight of 350.62 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(2S,4R,13R,14S)-3-oxatricyclo[11.2.1.02,4]hexadec-1(16)-en-14-yl]oxy]silane is sourced from PubChem (CID 101049803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).