(4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one

C31H39NO2Si — CID 11081420

About (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one

(4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one (PubChem CID 11081420) has the molecular formula C31H39NO2Si and a molecular weight of 485.74 g/mol. Its IUPAC name is (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one
• PubChem CID: 11081420
• Molecular Formula: C31H39NO2Si
• Molecular Weight: 485.74 g/mol
• Exact Mass: 485.28
• IUPAC Name: (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one
• SMILES: CC(C)C[C@@H]([C@H]1OC(=O)C[C@@H]1[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H39NO2Si/c1-24(2)20-28(31-29(21-30(33)34-31)35(3,4)27-18-12-7-13-19-27)32(22-25-14-8-5-9-15-25)23-26-16-10-6-11-17-26/h5-19,24,28-29,31H,20-23H2,1-4H3/t28-,29-,31+/m0/s1
• InChIKey: GNQHWZDBNGOCJJ-GSBZAIBZSA-N
• XLogP: 6.40
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.74
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one?

The IUPAC name of (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one (CID 11081420) is (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one.

What is the SMILES notation for (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one?

The canonical SMILES for (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one is CC(C)C[C@@H]([C@H]1OC(=O)C[C@@H]1[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one?

The InChIKey is GNQHWZDBNGOCJJ-GSBZAIBZSA-N. The full InChI is InChI=1S/C31H39NO2Si/c1-24(2)20-28(31-29(21-30(33)34-31)35(3,4)27-18-12-7-13-19-27)32(22-25-14-8-5-9-15-25)23-26-16-10-6-11-17-26/h5-19,24,28-29,31H,20-23H2,1-4H3/t28-,29-,31+/m0/s1.

What are the key properties of (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one?

(4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one has a molecular weight of 485.74 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]oxolan-2-one is sourced from PubChem (CID 11081420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).