methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate

C22H38O6Si — CID 71544738

About methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate

methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate (PubChem CID 71544738) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate
• PubChem CID: 71544738
• Molecular Formula: C22H38O6Si
• Molecular Weight: 426.63 g/mol
• Exact Mass: 426.24
• IUPAC Name: methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate
• SMILES: COC(=O)C1(COC(=O)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)CC(OC)=C1
• InChI: InChI=1S/C22H38O6Si/c1-20(2,3)18(23)27-15-22(19(24)26-8)12-16(11-17(13-22)25-7)14-28-29(9,10)21(4,5)6/h12-13H,11,14-15H2,1-10H3
• InChIKey: BDHSHRPJUHRRFD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate?

The IUPAC name of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate (CID 71544738) is methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate.

What is the SMILES notation for methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate?

The canonical SMILES for methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(COC(=O)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)CC(OC)=C1.

What is the InChIKey of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate?

The InChIKey is BDHSHRPJUHRRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-20(2,3)18(23)27-15-22(19(24)26-8)12-16(11-17(13-22)25-7)14-28-29(9,10)21(4,5)6/h12-13H,11,14-15H2,1-10H3.

What are the key properties of methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate?

methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate has a molecular weight of 426.63 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2,2-dimethylpropanoyloxymethyl)-5-methoxycyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 71544738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).