tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane

C22H39ClO3Si — CID 134835370

IUPACtert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@]12CC=C(CCOC3CCCCO3)C[C@H]1[C@@]2(C)CCl
InChIInChI=1S/C22H39ClO3Si/c1-20(2,3)27(5,6)26-22-12-10-17(15-18(22)21(22,4)16-23)11-14-25-19-9-7-8-13-24-19/h10,18-19H,7-9,11-16H2,1-6H3/t18-,19?,21+,22+/m0/s1
InChIKeyOGURIHNONSERSZ-NDUCAMMLSA-N
MW415.09 g/mol
LogP6.28
Rot. Bonds7

About tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane

tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane (PubChem CID 134835370) has the molecular formula C22H39ClO3Si and a molecular weight of 415.09 g/mol. Its IUPAC name is tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
PubChem CID134835370
Molecular FormulaC22H39ClO3Si
Molecular Weight415.09 g/mol
Exact Mass414.24
IUPAC Nametert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@]12CC=C(CCOC3CCCCO3)C[C@H]1[C@@]2(C)CCl
InChIInChI=1S/C22H39ClO3Si/c1-20(2,3)27(5,6)26-22-12-10-17(15-18(22)21(22,4)16-23)11-14-25-19-9-7-8-13-24-19/h10,18-19H,7-9,11-16H2,1-6H3/t18-,19?,21+,22+/m0/s1
InChIKeyOGURIHNONSERSZ-NDUCAMMLSA-N
XLogP6.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.09
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
CID 134835164
tert-butyl-[[(1R,6S)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
CID 134835367

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane (CID 134835370) is tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@]12CC=C(CCOC3CCCCO3)C[C@H]1[C@@]2(C)CCl.
What is the InChIKey of tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
The InChIKey is OGURIHNONSERSZ-NDUCAMMLSA-N. The full InChI is InChI=1S/C22H39ClO3Si/c1-20(2,3)27(5,6)26-22-12-10-17(15-18(22)21(22,4)16-23)11-14-25-19-9-7-8-13-24-19/h10,18-19H,7-9,11-16H2,1-6H3/t18-,19?,21+,22+/m0/s1.
What are the key properties of tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane has a molecular weight of 415.09 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,6S,7R)-7-(chloromethyl)-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane is sourced from PubChem (CID 134835370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).