1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C29H39NO6Si — CID 66590689

About 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 66590689) has the molecular formula C29H39NO6Si and a molecular weight of 525.72 g/mol. Its IUPAC name is 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• PubChem CID: 66590689
• Molecular Formula: C29H39NO6Si
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(O)cc2)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H39NO6Si/c1-7-34-27(32)26-24(22-13-15-23(31)16-14-22)17-18-30(25(26)20-36-37(5,6)29(2,3)4)28(33)35-19-21-11-9-8-10-12-21/h8-16,25,31H,7,17-20H2,1-6H3
• InChIKey: KYVVKNINMGQDQC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The IUPAC name of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 66590689) is 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The canonical SMILES for 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCOC(=O)C1=C(c2ccc(O)cc2)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The InChIKey is KYVVKNINMGQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6Si/c1-7-34-27(32)26-24(22-13-15-23(31)16-14-22)17-18-30(25(26)20-36-37(5,6)29(2,3)4)28(33)35-19-21-11-9-8-10-12-21/h8-16,25,31H,7,17-20H2,1-6H3.

What are the key properties of 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 525.72 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 5-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 66590689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).