(3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal

C37H44F2O6Si2 — CID 88507725

About (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal

(3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal (PubChem CID 88507725) has the molecular formula C37H44F2O6Si2 and a molecular weight of 678.92 g/mol. Its IUPAC name is (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal.

Molecular Properties

• Compound Name: (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal
• PubChem CID: 88507725
• Molecular Formula: C37H44F2O6Si2
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.26
• IUPAC Name: (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal
• SMILES: CC(C)(C)[Si](OOC[C@H](O)[C@@H](OO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(F)(F)C=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H44F2O6Si2/c1-35(2,3)46(29-19-11-7-12-20-29,30-21-13-8-14-22-30)44-42-27-33(41)34(37(38,39)28-40)43-45-47(36(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,28,33-34,41H,27H2,1-6H3/t33-,34+/m0/s1
• InChIKey: BTHLOUFNACSRMQ-SZAHLOSFSA-N
• XLogP: 5.57
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal (CID 88507725) is (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal.

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

The canonical SMILES for (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal is CC(C)(C)[Si](OOC[C@H](O)[C@@H](OO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(F)(F)C=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal?

The InChIKey is BTHLOUFNACSRMQ-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H44F2O6Si2/c1-35(2,3)46(29-19-11-7-12-20-29,30-21-13-8-14-22-30)44-42-27-33(41)34(37(38,39)28-40)43-45-47(36(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,28,33-34,41H,27H2,1-6H3/t33-,34+/m0/s1.

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

(3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal has a molecular weight of 678.92 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3,5-bis[[tert-butyl(diphenyl)silyl]peroxy]-2,2-difluoro-4-hydroxypentanal is sourced from PubChem (CID 88507725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).