(3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one

C27H39NO2Si — CID 102250856

About (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one

(3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one (PubChem CID 102250856) has the molecular formula C27H39NO2Si and a molecular weight of 437.70 g/mol. Its IUPAC name is (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one.

Molecular Properties

• Compound Name: (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one
• PubChem CID: 102250856
• Molecular Formula: C27H39NO2Si
• Molecular Weight: 437.70 g/mol
• Exact Mass: 437.28
• IUPAC Name: (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](c2ccccc2)C(=O)N(Cc2ccccc2)C1
• InChI: InChI=1S/C27H39NO2Si/c1-27(2,3)31(4,5)30-24-18-12-13-19-25(23-16-10-7-11-17-23)26(29)28(21-24)20-22-14-8-6-9-15-22/h6-11,14-17,24-25H,12-13,18-21H2,1-5H3/t24-,25+/m1/s1
• InChIKey: IAFACEFVAQDKRG-RPBOFIJWSA-N
• XLogP: 6.76
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.70
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one?

The IUPAC name of (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one (CID 102250856) is (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one.

What is the SMILES notation for (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one?

The canonical SMILES for (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@@H](c2ccccc2)C(=O)N(Cc2ccccc2)C1.

What is the InChIKey of (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one?

The InChIKey is IAFACEFVAQDKRG-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H39NO2Si/c1-27(2,3)31(4,5)30-24-18-12-13-19-25(23-16-10-7-11-17-23)26(29)28(21-24)20-22-14-8-6-9-15-22/h6-11,14-17,24-25H,12-13,18-21H2,1-5H3/t24-,25+/m1/s1.

What are the key properties of (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one?

(3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one has a molecular weight of 437.70 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-1-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-3-phenylazonan-2-one is sourced from PubChem (CID 102250856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).