3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate

C36H48O5Si — CID 166561326

About 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate

3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate (PubChem CID 166561326) has the molecular formula C36H48O5Si and a molecular weight of 588.86 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate.

Molecular Properties

• Compound Name: 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
• PubChem CID: 166561326
• Molecular Formula: C36H48O5Si
• Molecular Weight: 588.86 g/mol
• Exact Mass: 588.33
• IUPAC Name: 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
• SMILES: CC(C)(C)OC(=O)C(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H48O5Si/c1-35(2,3)41-34(38)32(33(37)39-28-29-20-12-9-13-21-29)26-18-7-8-19-27-40-42(36(4,5)6,30-22-14-10-15-23-30)31-24-16-11-17-25-31/h9-17,20-25,32H,7-8,18-19,26-28H2,1-6H3
• InChIKey: BYTVRJZDHGQWMC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.86
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate?

The IUPAC name of 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate (CID 166561326) is 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate.

What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate?

The canonical SMILES for 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate is CC(C)(C)OC(=O)C(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate?

The InChIKey is BYTVRJZDHGQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O5Si/c1-35(2,3)41-34(38)32(33(37)39-28-29-20-12-9-13-21-29)26-18-7-8-19-27-40-42(36(4,5)6,30-22-14-10-15-23-30)31-24-16-11-17-25-31/h9-17,20-25,32H,7-8,18-19,26-28H2,1-6H3.

What are the key properties of 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate?

3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate has a molecular weight of 588.86 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate is sourced from PubChem (CID 166561326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).