2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde

C21H44O4Si2 — CID 89290013

About 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde

2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde (PubChem CID 89290013) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
• PubChem CID: 89290013
• Molecular Formula: C21H44O4Si2
• Molecular Weight: 416.75 g/mol
• Exact Mass: 416.28
• IUPAC Name: 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde
• SMILES: C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1CC=O
• InChI: InChI=1S/C21H44O4Si2/c1-15-17(13-14-22)23-19(25-27(11,12)21(6,7)8)16(2)18(15)24-26(9,10)20(3,4)5/h14-19H,13H2,1-12H3/t15-,16+,17-,18-,19+/m0/s1
• InChIKey: JUMJPAZPTWWJDY-XCDZQEORSA-N
• XLogP: 5.98
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde?

The IUPAC name of 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde (CID 89290013) is 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde.

What is the SMILES notation for 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde?

The canonical SMILES for 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde is C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)O[C@H]1CC=O.

What is the InChIKey of 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde?

The InChIKey is JUMJPAZPTWWJDY-XCDZQEORSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-15-17(13-14-22)23-19(25-27(11,12)21(6,7)8)16(2)18(15)24-26(9,10)20(3,4)5/h14-19H,13H2,1-12H3/t15-,16+,17-,18-,19+/m0/s1.

What are the key properties of 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde?

2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde has a molecular weight of 416.75 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4S,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]acetaldehyde is sourced from PubChem (CID 89290013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).