(2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal

C37H65NO4Si3 — CID 134863631

About (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal

(2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal (PubChem CID 134863631) has the molecular formula C37H65NO4Si3 and a molecular weight of 672.19 g/mol. Its IUPAC name is (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal.

Molecular Properties

• Compound Name: (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal
• PubChem CID: 134863631
• Molecular Formula: C37H65NO4Si3
• Molecular Weight: 672.19 g/mol
• Exact Mass: 671.42
• IUPAC Name: (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H65NO4Si3/c1-35(2,3)43(10,11)40-29-32(38(26-30-22-18-16-19-23-30)27-31-24-20-17-21-25-31)34(42-45(14,15)37(7,8)9)33(28-39)41-44(12,13)36(4,5)6/h16-25,28,32-34H,26-27,29H2,1-15H3/t32-,33+,34-/m0/s1
• InChIKey: VBYNPHPGOGIOOJ-GMTSZFNJSA-N
• XLogP: 10.06
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.19
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal?

The IUPAC name of (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal (CID 134863631) is (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal.

What is the SMILES notation for (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal?

The canonical SMILES for (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal is CC(C)(C)[Si](C)(C)OC[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal?

The InChIKey is VBYNPHPGOGIOOJ-GMTSZFNJSA-N. The full InChI is InChI=1S/C37H65NO4Si3/c1-35(2,3)43(10,11)40-29-32(38(26-30-22-18-16-19-23-30)27-31-24-20-17-21-25-31)34(42-45(14,15)37(7,8)9)33(28-39)41-44(12,13)36(4,5)6/h16-25,28,32-34H,26-27,29H2,1-15H3/t32-,33+,34-/m0/s1.

What are the key properties of (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal?

(2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal has a molecular weight of 672.19 g/mol, XLogP of 10.06, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-2,3,5-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(dibenzylamino)pentanal is sourced from PubChem (CID 134863631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).