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

C32H41NO2Si — CID 10994701

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

(3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one (PubChem CID 10994701) has the molecular formula C32H41NO2Si and a molecular weight of 499.77 g/mol. Its IUPAC name is (3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one
• PubChem CID: 10994701
• Molecular Formula: C32H41NO2Si
• Molecular Weight: 499.77 g/mol
• Exact Mass: 499.29
• IUPAC Name: (3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one
• SMILES: CC(C)C[C@@H]([C@H]1OC(=O)[C@@H](C)[C@@H]1[Si](C)(C)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H41NO2Si/c1-24(2)21-29(33(22-26-15-9-6-10-16-26)23-27-17-11-7-12-18-27)30-31(25(3)32(34)35-30)36(4,5)28-19-13-8-14-20-28/h6-20,24-25,29-31H,21-23H2,1-5H3/t25-,29-,30+,31-/m0/s1
• InChIKey: CLYACRMQRQRNQR-GFABANNXSA-N
• XLogP: 6.65
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.77
LogP ≤ 5	6.65
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 (3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one?

The IUPAC name of (3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one (CID 10994701) is (3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one.

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

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

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

The InChIKey is CLYACRMQRQRNQR-GFABANNXSA-N. The full InChI is InChI=1S/C32H41NO2Si/c1-24(2)21-29(33(22-26-15-9-6-10-16-26)23-27-17-11-7-12-18-27)30-31(25(3)32(34)35-30)36(4,5)28-19-13-8-14-20-28/h6-20,24-25,29-31H,21-23H2,1-5H3/t25-,29-,30+,31-/m0/s1.

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

(3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one has a molecular weight of 499.77 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[dimethyl(phenyl)silyl]-3-methyloxolan-2-one is sourced from PubChem (CID 10994701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).