(E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine

C38H47NOSi — CID 24949039

About (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine

(E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine (PubChem CID 24949039) has the molecular formula C38H47NOSi and a molecular weight of 561.89 g/mol. Its IUPAC name is (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine.

Molecular Properties

• Compound Name: (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine
• PubChem CID: 24949039
• Molecular Formula: C38H47NOSi
• Molecular Weight: 561.89 g/mol
• Exact Mass: 561.34
• IUPAC Name: (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine
• SMILES: C[C@@H](/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H47NOSi/c1-31(27-28-33(29-32-19-11-7-12-20-32)30-40-41(5,6)37(2,3)4)39-38(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-28,31,33,39H,29-30H2,1-6H3/b28-27+/t31-,33-/m0/s1
• InChIKey: OPBINGMSYCZMRQ-PXZSFKDGSA-N
• XLogP: 9.39
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.89
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine?

The IUPAC name of (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine (CID 24949039) is (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine.

What is the SMILES notation for (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine?

The canonical SMILES for (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine is C[C@@H](/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine?

The InChIKey is OPBINGMSYCZMRQ-PXZSFKDGSA-N. The full InChI is InChI=1S/C38H47NOSi/c1-31(27-28-33(29-32-19-11-7-12-20-32)30-40-41(5,6)37(2,3)4)39-38(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-28,31,33,39H,29-30H2,1-6H3/b28-27+/t31-,33-/m0/s1.

What are the key properties of (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine?

(E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine has a molecular weight of 561.89 g/mol, XLogP of 9.39, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine is sourced from PubChem (CID 24949039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).