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

C21H34O4Si — CID 59112833

IUPAC[3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane
SMILESCCC(C)(C)C12OOC1(c1cccc(O[Si](C)(C)CC)c1)OCC2(C)C
InChIInChI=1S/C21H34O4Si/c1-9-18(3,4)21-19(5,6)15-22-20(21,24-25-21)16-12-11-13-17(14-16)23-26(7,8)10-2/h11-14H,9-10,15H2,1-8H3
InChIKeyBHXNOCQBECBBLC-UHFFFAOYSA-N
MW378.59 g/mol
LogP5.64
Rot. Bonds6

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

[3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane (PubChem CID 59112833) has the molecular formula C21H34O4Si and a molecular weight of 378.59 g/mol. Its IUPAC name is [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane.

Molecular Properties

Compound Name[3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane
PubChem CID59112833
Molecular FormulaC21H34O4Si
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Name[3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane
SMILESCCC(C)(C)C12OOC1(c1cccc(O[Si](C)(C)CC)c1)OCC2(C)C
InChIInChI=1S/C21H34O4Si/c1-9-18(3,4)21-19(5,6)15-22-20(21,24-25-21)16-12-11-13-17(14-16)23-26(7,8)10-2/h11-14H,9-10,15H2,1-8H3
InChIKeyBHXNOCQBECBBLC-UHFFFAOYSA-N
XLogP5.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane?
The IUPAC name of [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane (CID 59112833) is [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane.
What is the SMILES notation for [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane?
The canonical SMILES for [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane is CCC(C)(C)C12OOC1(c1cccc(O[Si](C)(C)CC)c1)OCC2(C)C.
What is the InChIKey of [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane?
The InChIKey is BHXNOCQBECBBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4Si/c1-9-18(3,4)21-19(5,6)15-22-20(21,24-25-21)16-12-11-13-17(14-16)23-26(7,8)10-2/h11-14H,9-10,15H2,1-8H3.
What are the key properties of [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane?
[3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane has a molecular weight of 378.59 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane is sourced from PubChem (CID 59112833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).