tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane

C17H31ClO2Si — CID 11174924

IUPACtert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12/C=C/Cl
InChIInChI=1S/C17H31ClO2Si/c1-14(2,3)21(7,8)19-13-11-15(4,5)17(9-10-18)16(6,12-13)20-17/h9-10,13H,11-12H2,1-8H3/b10-9+/t13-,16+,17-/m0/s1
InChIKeyCVPQGGJBHAIBIX-RYCAGCRTSA-N
MW330.97 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane (PubChem CID 11174924) has the molecular formula C17H31ClO2Si and a molecular weight of 330.97 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
PubChem CID11174924
Molecular FormulaC17H31ClO2Si
Molecular Weight330.97 g/mol
Exact Mass330.18
IUPAC Nametert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
SMILESCC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12/C=C/Cl
InChIInChI=1S/C17H31ClO2Si/c1-14(2,3)21(7,8)19-13-11-15(4,5)17(9-10-18)16(6,12-13)20-17/h9-10,13H,11-12H2,1-8H3/b10-9+/t13-,16+,17-/m0/s1
InChIKeyCVPQGGJBHAIBIX-RYCAGCRTSA-N
XLogP5.48
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.97
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[[(1R,3S,6S)-6-[(E)-2-[2-[tert-butyl(dimethyl)silyl]oxyfuran-3-yl]ethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane
CID 101165903
3-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]propyl acetate
CID 11068662
[3-[tert-butyl(dimethyl)silyl]oxy-1-ethynylcyclobutyl] carbamate
CID 175168819
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
tert-butyl-dimethyl-[[(1R,2R,4R,8S)-3,3,9,9-tetrachloro-6-tricyclo[6.1.0.02,4]nonanyl]oxy]silane
CID 125029134
10-[3-[tert-butyl(dimethyl)silyl]oxy-1-(10-oxodecyl)cyclopentyl]decanal
CID 140956876
tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclohexyl]oxy-dimethylsilane
CID 11260225
3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dichlorophenyl)cyclobutane-1-carbaldehyde
CID 90266303
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
(5R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,8-trimethyl-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101133967
[1-(5-bromopyrimidin-2-yl)-3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]oxy-tert-butyl-dimethylsilane
CID 140746347

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane (CID 11174924) is tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane is CC1(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)O[C@@]12/C=C/Cl.
What is the InChIKey of tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
The InChIKey is CVPQGGJBHAIBIX-RYCAGCRTSA-N. The full InChI is InChI=1S/C17H31ClO2Si/c1-14(2,3)21(7,8)19-13-11-15(4,5)17(9-10-18)16(6,12-13)20-17/h9-10,13H,11-12H2,1-8H3/b10-9+/t13-,16+,17-/m0/s1.
What are the key properties of tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane has a molecular weight of 330.97 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S,6S)-6-[(E)-2-chloroethenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11174924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).