dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate

C45H46O9Si — CID 10509327

About dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate

dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate (PubChem CID 10509327) has the molecular formula C45H46O9Si and a molecular weight of 758.94 g/mol. Its IUPAC name is dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
• PubChem CID: 10509327
• Molecular Formula: C45H46O9Si
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.29
• IUPAC Name: dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
• SMILES: CC(C)(C)[Si](O[C@@H](CC(=O)O[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H46O9Si/c1-45(2,3)55(37-25-15-7-16-26-37,38-27-17-8-18-28-38)54-40(44(49)52-33-36-23-13-6-14-24-36)30-42(47)53-39(43(48)51-32-35-21-11-5-12-22-35)29-41(46)50-31-34-19-9-4-10-20-34/h4-28,39-40H,29-33H2,1-3H3/t39-,40-/m0/s1
• InChIKey: KHNJESYCQFABGF-ZAQUEYBZSA-N
• XLogP: 6.85
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate?

The IUPAC name of dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate (CID 10509327) is dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate?

The canonical SMILES for dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate is CC(C)(C)[Si](O[C@@H](CC(=O)O[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate?

The InChIKey is KHNJESYCQFABGF-ZAQUEYBZSA-N. The full InChI is InChI=1S/C45H46O9Si/c1-45(2,3)55(37-25-15-7-16-26-37,38-27-17-8-18-28-38)54-40(44(49)52-33-36-23-13-6-14-24-36)30-42(47)53-39(43(48)51-32-35-21-11-5-12-22-35)29-41(46)50-31-34-19-9-4-10-20-34/h4-28,39-40H,29-33H2,1-3H3/t39-,40-/m0/s1.

What are the key properties of dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate?

dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate has a molecular weight of 758.94 g/mol, XLogP of 6.85, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate is sourced from PubChem (CID 10509327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).