tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane

C21H38O2Si2 — CID 172571514

IUPACtert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
SMILESCC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(C=C1C#C[Si](C)(C)C)O2
InChIInChI=1S/C21H38O2Si2/c1-16(2)21-15-18(22-25(10,11)19(3,4)5)20(6,23-21)14-17(21)12-13-24(7,8)9/h14,16,18H,15H2,1-11H3/t18-,20+,21-/m1/s1
InChIKeyHJSIKJOCWFSOGS-HLAWJBBLSA-N
MW378.71 g/mol
LogP5.77
Rot. Bonds3

About tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane

tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane (PubChem CID 172571514) has the molecular formula C21H38O2Si2 and a molecular weight of 378.71 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
PubChem CID172571514
Molecular FormulaC21H38O2Si2
Molecular Weight378.71 g/mol
Exact Mass378.24
IUPAC Nametert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
SMILESCC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(C=C1C#C[Si](C)(C)C)O2
InChIInChI=1S/C21H38O2Si2/c1-16(2)21-15-18(22-25(10,11)19(3,4)5)20(6,23-21)14-17(21)12-13-24(7,8)9/h14,16,18H,15H2,1-11H3/t18-,20+,21-/m1/s1
InChIKeyHJSIKJOCWFSOGS-HLAWJBBLSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.71
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane with MolForge

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Related Compounds

(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 172571310
tert-butyl-[[(1S,2R,4R)-5-(cyclopenten-1-yl)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]-dimethylsilane
CID 172571323
tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-prop-1-en-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 172571483
[(1S,2S,4S)-1,5-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy-tri(propan-2-yl)silane
CID 11044677
[(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 11785886

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane (CID 172571514) is tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane is CC(C)[C@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(C=C1C#C[Si](C)(C)C)O2.
What is the InChIKey of tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane?
The InChIKey is HJSIKJOCWFSOGS-HLAWJBBLSA-N. The full InChI is InChI=1S/C21H38O2Si2/c1-16(2)21-15-18(22-25(10,11)19(3,4)5)20(6,23-21)14-17(21)12-13-24(7,8)9/h14,16,18H,15H2,1-11H3/t18-,20+,21-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane?
tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane has a molecular weight of 378.71 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(1S,2R,4R)-1-methyl-4-propan-2-yl-5-(2-trimethylsilylethynyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane is sourced from PubChem (CID 172571514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).