2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone

C40H61NO4Si2 — CID 57343459

About 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone

2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone (PubChem CID 57343459) has the molecular formula C40H61NO4Si2 and a molecular weight of 676.10 g/mol. Its IUPAC name is 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone
• PubChem CID: 57343459
• Molecular Formula: C40H61NO4Si2
• Molecular Weight: 676.10 g/mol
• Exact Mass: 675.41
• IUPAC Name: 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone
• SMILES: Cc1ccc(C)n1C(=O)C[C@H]1C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
• InChI: InChI=1S/C40H61NO4Si2/c1-29(2)46(30(3)4,31(5)6)45-36-26-34(44-35(27-36)28-39(42)41-32(7)22-23-33(41)8)24-25-43-47(40(9,10)11,37-18-14-12-15-19-37)38-20-16-13-17-21-38/h12-23,29-31,34-36H,24-28H2,1-11H3/t34-,35-,36+/m1/s1
• InChIKey: MTNNJLDIPQPMEO-LBYVEUBFSA-N
• XLogP: 9.21
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.10
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone?

The IUPAC name of 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone (CID 57343459) is 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone.

What is the SMILES notation for 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone?

The canonical SMILES for 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone is Cc1ccc(C)n1C(=O)C[C@H]1C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.

What is the InChIKey of 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone?

The InChIKey is MTNNJLDIPQPMEO-LBYVEUBFSA-N. The full InChI is InChI=1S/C40H61NO4Si2/c1-29(2)46(30(3)4,31(5)6)45-36-26-34(44-35(27-36)28-39(42)41-32(7)22-23-33(41)8)24-25-43-47(40(9,10)11,37-18-14-12-15-19-37)38-20-16-13-17-21-38/h12-23,29-31,34-36H,24-28H2,1-11H3/t34-,35-,36+/m1/s1.

What are the key properties of 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone?

2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone has a molecular weight of 676.10 g/mol, XLogP of 9.21, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1-(2,5-dimethylpyrrol-1-yl)ethanone is sourced from PubChem (CID 57343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).