(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine

C24H49NO2Si2 — CID 70678065

About (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine

(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine (PubChem CID 70678065) has the molecular formula C24H49NO2Si2 and a molecular weight of 439.83 g/mol. Its IUPAC name is (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine.

Molecular Properties

• Compound Name: (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine
• PubChem CID: 70678065
• Molecular Formula: C24H49NO2Si2
• Molecular Weight: 439.83 g/mol
• Exact Mass: 439.33
• IUPAC Name: (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine
• SMILES: C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](C=C)O[Si](C)(C)C(C)(C)C)N(CC)CC
• InChI: InChI=1S/C24H49NO2Si2/c1-15-19-21(27-29(13,14)24(8,9)10)22(25(17-3)18-4)20(16-2)26-28(11,12)23(5,6)7/h1,16,20-22H,2,17-19H2,3-14H3/t20-,21-,22-/m1/s1
• InChIKey: IOBSOMJXLXUOBP-YPAWHYETSA-N
• XLogP: 6.69
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine?

The IUPAC name of (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine (CID 70678065) is (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine.

What is the SMILES notation for (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine?

The canonical SMILES for (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine is C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](C=C)O[Si](C)(C)C(C)(C)C)N(CC)CC.

What is the InChIKey of (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine?

The InChIKey is IOBSOMJXLXUOBP-YPAWHYETSA-N. The full InChI is InChI=1S/C24H49NO2Si2/c1-15-19-21(27-29(13,14)24(8,9)10)22(25(17-3)18-4)20(16-2)26-28(11,12)23(5,6)7/h1,16,20-22H,2,17-19H2,3-14H3/t20-,21-,22-/m1/s1.

What are the key properties of (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine?

(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine has a molecular weight of 439.83 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine is sourced from PubChem (CID 70678065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).