2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide

C48H57NO5Si — CID 15948430

About 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide

2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide (PubChem CID 15948430) has the molecular formula C48H57NO5Si and a molecular weight of 756.07 g/mol. Its IUPAC name is 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide
• PubChem CID: 15948430
• Molecular Formula: C48H57NO5Si
• Molecular Weight: 756.07 g/mol
• Exact Mass: 755.40
• IUPAC Name: 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide
• SMILES: C/C(=C\CC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C)CO
• InChI: InChI=1S/C48H57NO5Si/c1-38(35-50)23-22-34-44(54-48(39-24-12-7-13-25-39,40-26-14-8-15-27-40)41-28-16-9-17-29-41)45(52-37-46(51)49(5)6)36-53-55(47(2,3)4,42-30-18-10-19-31-42)43-32-20-11-21-33-43/h7-21,23-33,44-45,50H,22,34-37H2,1-6H3/b38-23+/t44-,45-/m1/s1
• InChIKey: MXUQUYPKFIQGMP-RCDCKWOKSA-N
• XLogP: 8.13
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.07
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?

The IUPAC name of 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide (CID 15948430) is 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?

The canonical SMILES for 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide is C/C(=C\CC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC(=O)N(C)C)CO.

What is the InChIKey of 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?

The InChIKey is MXUQUYPKFIQGMP-RCDCKWOKSA-N. The full InChI is InChI=1S/C48H57NO5Si/c1-38(35-50)23-22-34-44(54-48(39-24-12-7-13-25-39,40-26-14-8-15-27-40)41-28-16-9-17-29-41)45(52-37-46(51)49(5)6)36-53-55(47(2,3)4,42-30-18-10-19-31-42)43-32-20-11-21-33-43/h7-21,23-33,44-45,50H,22,34-37H2,1-6H3/b38-23+/t44-,45-/m1/s1.

What are the key properties of 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide?

2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide has a molecular weight of 756.07 g/mol, XLogP of 8.13, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,2R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-7-methyl-3-trityloxyoct-6-en-2-yl]oxy-N,N-dimethylacetamide is sourced from PubChem (CID 15948430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).