tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C30H32O2Si — CID 23136028

IUPACtribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)O[Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)CC2C=CC1C2
InChIInChI=1S/C30H32O2Si/c1-30(20-27-17-18-28(30)19-27)29(31)32-33(21-24-11-5-2-6-12-24,22-25-13-7-3-8-14-25)23-26-15-9-4-10-16-26/h2-18,27-28H,19-23H2,1H3
InChIKeyNUKVWCHUCZBRIM-UHFFFAOYSA-N
MW452.67 g/mol
LogP6.42
Rot. Bonds8

About tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23136028) has the molecular formula C30H32O2Si and a molecular weight of 452.67 g/mol. Its IUPAC name is tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23136028
Molecular FormulaC30H32O2Si
Molecular Weight452.67 g/mol
Exact Mass452.22
IUPAC Nametribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)O[Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)CC2C=CC1C2
InChIInChI=1S/C30H32O2Si/c1-30(20-27-17-18-28(30)19-27)29(31)32-33(21-24-11-5-2-6-12-24,22-25-13-7-3-8-14-25)23-26-15-9-4-10-16-26/h2-18,27-28H,19-23H2,1H3
InChIKeyNUKVWCHUCZBRIM-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23136028) is tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)O[Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)CC2C=CC1C2.
What is the InChIKey of tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NUKVWCHUCZBRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O2Si/c1-30(20-27-17-18-28(30)19-27)29(31)32-33(21-24-11-5-2-6-12-24,22-25-13-7-3-8-14-25)23-26-15-9-4-10-16-26/h2-18,27-28H,19-23H2,1H3.
What are the key properties of tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 452.67 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzylsilyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23136028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).