benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate

C35H42O3Si — CID 142527042

About benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate

benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate (PubChem CID 142527042) has the molecular formula C35H42O3Si and a molecular weight of 538.80 g/mol. Its IUPAC name is benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate.

Molecular Properties

• Compound Name: benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate
• PubChem CID: 142527042
• Molecular Formula: C35H42O3Si
• Molecular Weight: 538.80 g/mol
• Exact Mass: 538.29
• IUPAC Name: benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate
• SMILES: CC(C)(C)[Si](OCC12CCC(/C=C/C(=O)OCc3ccccc3)(CC1)CC2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H42O3Si/c1-33(2,3)39(30-15-9-5-10-16-30,31-17-11-6-12-18-31)38-28-35-24-21-34(22-25-35,23-26-35)20-19-32(36)37-27-29-13-7-4-8-14-29/h4-20H,21-28H2,1-3H3/b20-19+
• InChIKey: NESOWZMKWIBLGY-FMQUCBEESA-N
• XLogP: 7.20
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.80
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate?

The IUPAC name of benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate (CID 142527042) is benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate.

What is the SMILES notation for benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate?

The canonical SMILES for benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate is CC(C)(C)[Si](OCC12CCC(/C=C/C(=O)OCc3ccccc3)(CC1)CC2)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate?

The InChIKey is NESOWZMKWIBLGY-FMQUCBEESA-N. The full InChI is InChI=1S/C35H42O3Si/c1-33(2,3)39(30-15-9-5-10-16-30,31-17-11-6-12-18-31)38-28-35-24-21-34(22-25-35,23-26-35)20-19-32(36)37-27-29-13-7-4-8-14-29/h4-20H,21-28H2,1-3H3/b20-19+.

What are the key properties of benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate?

benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate has a molecular weight of 538.80 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate is sourced from PubChem (CID 142527042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).