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

C22H40O3Si — CID 134835164

IUPACtert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
SMILESCC1(C)[C@H]2CC(CCOC3CCCCO3)=CC[C@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-20(2,3)26(6,7)25-22-13-11-17(16-18(22)21(22,4)5)12-15-24-19-10-8-9-14-23-19/h11,18-19H,8-10,12-16H2,1-7H3/t18-,19?,22+/m1/s1
InChIKeyCFVWCMXNHGZPGA-VWIBBUNHSA-N
MW380.65 g/mol
LogP6.06
Rot. Bonds6

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

tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane (PubChem CID 134835164) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
PubChem CID134835164
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nametert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane
SMILESCC1(C)[C@H]2CC(CCOC3CCCCO3)=CC[C@]21O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-20(2,3)26(6,7)25-22-13-11-17(16-18(22)21(22,4)5)12-15-24-19-10-8-9-14-23-19/h11,18-19H,8-10,12-16H2,1-7H3/t18-,19?,22+/m1/s1
InChIKeyCFVWCMXNHGZPGA-VWIBBUNHSA-N
XLogP6.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,6S,7S)-1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 101792290
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
[1-[Tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 134835369
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
[(1S,2R,5S,8aR)-2,5-dimethyl-5-(4-methylpent-4-enyl)-1-[2-(oxan-2-yloxy)ethyl]-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy-tert-butyl-dimethylsilane
CID 10744497

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
The IUPAC name of 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) is tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane is CC1(C)[C@H]2CC(CCOC3CCCCO3)=CC[C@]21O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
The InChIKey is CFVWCMXNHGZPGA-VWIBBUNHSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-20(2,3)26(6,7)25-22-13-11-17(16-18(22)21(22,4)5)12-15-24-19-10-8-9-14-23-19/h11,18-19H,8-10,12-16H2,1-7H3/t18-,19?,22+/m1/s1.
What are the key properties of tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane?
tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane has a molecular weight of 380.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,6R)-7,7-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-1-bicyclo[4.1.0]hept-3-enyl]oxy]-dimethylsilane is sourced from PubChem (CID 134835164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).