(3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal

C37H44BrFO3Si2 — CID 162159543

About (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal

(3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal (PubChem CID 162159543) has the molecular formula C37H44BrFO3Si2 and a molecular weight of 691.83 g/mol. Its IUPAC name is (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal.

Molecular Properties

• Compound Name: (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal
• PubChem CID: 162159543
• Molecular Formula: C37H44BrFO3Si2
• Molecular Weight: 691.83 g/mol
• Exact Mass: 690.20
• IUPAC Name: (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal
• SMILES: CC(C)(C)[Si](OC[C@H](Br)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(F)C=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H44BrFO3Si2/c1-36(2,3)43(29-19-11-7-12-20-29,30-21-13-8-14-22-30)41-28-33(38)35(34(39)27-40)42-44(37(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-27,33-35H,28H2,1-6H3/t33-,34?,35-/m0/s1
• InChIKey: ZMHDKEJGQDCJQD-LZSYXLHYSA-N
• XLogP: 6.81
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal?

The IUPAC name of (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal (CID 162159543) is (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal.

What is the SMILES notation for (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal?

The canonical SMILES for (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal is CC(C)(C)[Si](OC[C@H](Br)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(F)C=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal?

The InChIKey is ZMHDKEJGQDCJQD-LZSYXLHYSA-N. The full InChI is InChI=1S/C37H44BrFO3Si2/c1-36(2,3)43(29-19-11-7-12-20-29,30-21-13-8-14-22-30)41-28-33(38)35(34(39)27-40)42-44(37(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-27,33-35H,28H2,1-6H3/t33-,34?,35-/m0/s1.

What are the key properties of (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal?

(3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal has a molecular weight of 691.83 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-bromo-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-fluoropentanal is sourced from PubChem (CID 162159543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).