(2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal

C22H46O3Si2 — CID 102525146

About (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal

(2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal (PubChem CID 102525146) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal
• PubChem CID: 102525146
• Molecular Formula: C22H46O3Si2
• Molecular Weight: 414.78 g/mol
• Exact Mass: 414.30
• IUPAC Name: (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal
• SMILES: C=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C=O
• InChI: InChI=1S/C22H46O3Si2/c1-13-27(14-2,15-3)25-21(18(6)16-23)19(7)20(17(4)5)24-26(11,12)22(8,9)10/h16,18-21H,4,13-15H2,1-3,5-12H3/t18-,19-,20+,21+/m1/s1
• InChIKey: UVWXOJHRZUYEPC-CGXNFDGLSA-N
• XLogP: 6.81
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.78
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal?

The IUPAC name of (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal (CID 102525146) is (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal.

What is the SMILES notation for (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal?

The canonical SMILES for (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal is C=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C=O.

What is the InChIKey of (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal?

The InChIKey is UVWXOJHRZUYEPC-CGXNFDGLSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-13-27(14-2,15-3)25-21(18(6)16-23)19(7)20(17(4)5)24-26(11,12)22(8,9)10/h16,18-21H,4,13-15H2,1-3,5-12H3/t18-,19-,20+,21+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal?

(2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal has a molecular weight of 414.78 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 (2S,3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-triethylsilyloxyhept-6-enal is sourced from PubChem (CID 102525146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).