(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one

C31H43NO2Si — CID 101259555

About (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one

(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one (PubChem CID 101259555) has the molecular formula C31H43NO2Si and a molecular weight of 489.78 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one.

Molecular Properties

• Compound Name: (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one
• PubChem CID: 101259555
• Molecular Formula: C31H43NO2Si
• Molecular Weight: 489.78 g/mol
• Exact Mass: 489.31
• IUPAC Name: (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one
• SMILES: C=CC(C=C)[C@H](CCC(=O)N1[C@@H](C)CC[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H43NO2Si/c1-8-26(9-2)29(22-23-30(33)32-24(3)20-21-25(32)4)34-35(31(5,6)7,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h8-19,24-26,29H,1-2,20-23H2,3-7H3/t24-,25-,29-/m0/s1
• InChIKey: YDDURPJWJWCERD-QEMZJVQQSA-N
• XLogP: 6.10
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.78
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one?

The IUPAC name of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one (CID 101259555) is (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one.

What is the SMILES notation for (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one?

The canonical SMILES for (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one is C=CC(C=C)[C@H](CCC(=O)N1[C@@H](C)CC[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one?

The InChIKey is YDDURPJWJWCERD-QEMZJVQQSA-N. The full InChI is InChI=1S/C31H43NO2Si/c1-8-26(9-2)29(22-23-30(33)32-24(3)20-21-25(32)4)34-35(31(5,6)7,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h8-19,24-26,29H,1-2,20-23H2,3-7H3/t24-,25-,29-/m0/s1.

What are the key properties of (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one?

(4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one has a molecular weight of 489.78 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-5-ethenylhept-6-en-1-one is sourced from PubChem (CID 101259555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).