tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane

C21H34O4Si — CID 15808504

IUPACtert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane
SMILESCC(C)C12OOC1(c1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C
InChIInChI=1S/C21H34O4Si/c1-15(2)20-19(6,7)14-22-21(20,25-24-20)16-11-10-12-17(13-16)23-26(8,9)18(3,4)5/h10-13,15H,14H2,1-9H3
InChIKeyMOKJFSVLZICAIE-UHFFFAOYSA-N
MW378.59 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane

tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane (PubChem CID 15808504) has the molecular formula C21H34O4Si and a molecular weight of 378.59 g/mol. Its IUPAC name is tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane
PubChem CID15808504
Molecular FormulaC21H34O4Si
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Nametert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane
SMILESCC(C)C12OOC1(c1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C
InChIInChI=1S/C21H34O4Si/c1-15(2)20-19(6,7)14-22-21(20,25-24-20)16-11-10-12-17(13-16)23-26(8,9)18(3,4)5/h10-13,15H,14H2,1-9H3
InChIKeyMOKJFSVLZICAIE-UHFFFAOYSA-N
XLogP5.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane (CID 15808504) is tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane is CC(C)C12OOC1(c1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C.
What is the InChIKey of tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane?
The InChIKey is MOKJFSVLZICAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4Si/c1-15(2)20-19(6,7)14-22-21(20,25-24-20)16-11-10-12-17(13-16)23-26(8,9)18(3,4)5/h10-13,15H,14H2,1-9H3.
What are the key properties of tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane?
tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane has a molecular weight of 378.59 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(4,4-dimethyl-5-propan-2-yl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenoxy]-dimethylsilane is sourced from PubChem (CID 15808504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).