4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol

C34H51NO4Si2 — CID 18953745

About 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol

4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol (PubChem CID 18953745) has the molecular formula C34H51NO4Si2 and a molecular weight of 593.96 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol
• PubChem CID: 18953745
• Molecular Formula: C34H51NO4Si2
• Molecular Weight: 593.96 g/mol
• Exact Mass: 593.34
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol
• SMILES: CC(C)(C)[Si](C)(C)OCC(O)C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)c1cccnc1
• InChI: InChI=1S/C34H51NO4Si2/c1-33(2,3)40(7,8)39-26-31(36)30(32(37)27-17-15-23-35-25-27)22-16-24-38-41(34(4,5)6,28-18-11-9-12-19-28)29-20-13-10-14-21-29/h9-15,17-21,23,25,30-32,36-37H,16,22,24,26H2,1-8H3
• InChIKey: PSLVOUZUDDMILU-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 71.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.96
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol (CID 18953745) is 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol is CC(C)(C)[Si](C)(C)OCC(O)C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)c1cccnc1.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol?

The InChIKey is PSLVOUZUDDMILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO4Si2/c1-33(2,3)40(7,8)39-26-31(36)30(32(37)27-17-15-23-35-25-27)22-16-24-38-41(34(4,5)6,28-18-11-9-12-19-28)29-20-13-10-14-21-29/h9-15,17-21,23,25,30-32,36-37H,16,22,24,26H2,1-8H3.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol?

4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol has a molecular weight of 593.96 g/mol, XLogP of 6.47, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1-pyridin-3-ylbutane-1,3-diol is sourced from PubChem (CID 18953745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).