(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol

C37H44BrFO4Si2 — CID 140882557

About (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol

(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol (PubChem CID 140882557) has the molecular formula C37H44BrFO4Si2 and a molecular weight of 707.83 g/mol. Its IUPAC name is (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol.

Molecular Properties

• Compound Name: (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
• PubChem CID: 140882557
• Molecular Formula: C37H44BrFO4Si2
• Molecular Weight: 707.83 g/mol
• Exact Mass: 706.19
• IUPAC Name: (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
• SMILES: CC(C)(C)[Si](OC[C@H]1OC(O)[C@](F)(Br)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H44BrFO4Si2/c1-35(2,3)44(28-19-11-7-12-20-28,29-21-13-8-14-22-29)41-27-32-33(37(38,39)34(40)42-32)43-45(36(4,5)6,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32-34,40H,27H2,1-6H3/t32-,33-,34?,37+/m1/s1
• InChIKey: KQVLDZSUXRTLKL-BABOXRNISA-N
• XLogP: 6.29
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol (CID 140882557) is (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol.

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

The canonical SMILES for (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol is CC(C)(C)[Si](OC[C@H]1OC(O)[C@](F)(Br)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol?

The InChIKey is KQVLDZSUXRTLKL-BABOXRNISA-N. The full InChI is InChI=1S/C37H44BrFO4Si2/c1-35(2,3)44(28-19-11-7-12-20-28,29-21-13-8-14-22-29)41-27-32-33(37(38,39)34(40)42-32)43-45(36(4,5)6,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32-34,40H,27H2,1-6H3/t32-,33-,34?,37+/m1/s1.

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

(3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol has a molecular weight of 707.83 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-3-bromo-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol is sourced from PubChem (CID 140882557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).