3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde

C22H28O2Si — CID 123567881

IUPAC3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1-c1cccc(C=O)c1)CC2
InChIInChI=1S/C22H28O2Si/c1-15-12-20(24-25(5,6)22(2,3)4)18-10-11-19(18)21(15)17-9-7-8-16(13-17)14-23/h7-9,12-14H,10-11H2,1-6H3
InChIKeyBYLVAPRETZDFGA-UHFFFAOYSA-N
MW352.55 g/mol
LogP5.96
Rot. Bonds4

About 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde

3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde (PubChem CID 123567881) has the molecular formula C22H28O2Si and a molecular weight of 352.55 g/mol. Its IUPAC name is 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde.

Molecular Properties

Compound Name3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde
PubChem CID123567881
Molecular FormulaC22H28O2Si
Molecular Weight352.55 g/mol
Exact Mass352.19
IUPAC Name3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1-c1cccc(C=O)c1)CC2
InChIInChI=1S/C22H28O2Si/c1-15-12-20(24-25(5,6)22(2,3)4)18-10-11-19(18)21(15)17-9-7-8-16(13-17)14-23/h7-9,12-14H,10-11H2,1-6H3
InChIKeyBYLVAPRETZDFGA-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?
The IUPAC name of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde (CID 123567881) is 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde.
What is the SMILES notation for 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?
The canonical SMILES for 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde is Cc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1-c1cccc(C=O)c1)CC2.
What is the InChIKey of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?
The InChIKey is BYLVAPRETZDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2Si/c1-15-12-20(24-25(5,6)22(2,3)4)18-10-11-19(18)21(15)17-9-7-8-16(13-17)14-23/h7-9,12-14H,10-11H2,1-6H3.
What are the key properties of 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde?
3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde has a molecular weight of 352.55 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]benzaldehyde is sourced from PubChem (CID 123567881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).