bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H38O4Si2 — CID 68581606

IUPACbis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)[Si](C)(C)OC(=O)C1C2C=CC(C2)C1C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si2/c1-20(2,3)26(7,8)24-18(22)16-14-11-12-15(13-14)17(16)19(23)25-27(9,10)21(4,5)6/h11-12,14-17H,13H2,1-10H3
InChIKeyYBWGLTMCTUBNQI-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.52
Rot. Bonds4

About bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 68581606) has the molecular formula C21H38O4Si2 and a molecular weight of 410.70 g/mol. Its IUPAC name is bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID68581606
Molecular FormulaC21H38O4Si2
Molecular Weight410.70 g/mol
Exact Mass410.23
IUPAC Namebis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)[Si](C)(C)OC(=O)C1C2C=CC(C2)C1C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si2/c1-20(2,3)26(7,8)24-18(22)16-14-11-12-15(13-14)17(16)19(23)25-27(9,10)21(4,5)6/h11-12,14-17H,13H2,1-10H3
InChIKeyYBWGLTMCTUBNQI-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 68581606) is bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)(C)[Si](C)(C)OC(=O)C1C2C=CC(C2)C1C(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is YBWGLTMCTUBNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si2/c1-20(2,3)26(7,8)24-18(22)16-14-11-12-15(13-14)17(16)19(23)25-27(9,10)21(4,5)6/h11-12,14-17H,13H2,1-10H3.
What are the key properties of bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 410.70 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[tert-butyl(dimethyl)silyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 68581606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).