[(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane

C26H49NOSi — CID 11847548

About [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane

[(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11847548) has the molecular formula C26H49NOSi and a molecular weight of 419.77 g/mol. Its IUPAC name is [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11847548
• Molecular Formula: C26H49NOSi
• Molecular Weight: 419.77 g/mol
• Exact Mass: 419.36
• IUPAC Name: [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N21
• InChI: InChI=1S/C26H49NOSi/c1-8-9-10-11-12-13-14-15-17-23-18-16-19-24-20-21-25(22(2)27(23)24)28-29(6,7)26(3,4)5/h13-15,17,22-25H,8-12,16,18-21H2,1-7H3/b14-13+,17-15+/t22-,23+,24-,25+/m0/s1
• InChIKey: VWNDEXABWZXMEF-CCDAHKFXSA-N
• XLogP: 7.86
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.77
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane (CID 11847548) is [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane is CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N21.

What is the InChIKey of [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is VWNDEXABWZXMEF-CCDAHKFXSA-N. The full InChI is InChI=1S/C26H49NOSi/c1-8-9-10-11-12-13-14-15-17-23-18-16-19-24-20-21-25(22(2)27(23)24)28-29(6,7)26(3,4)5/h13-15,17,22-25H,8-12,16,18-21H2,1-7H3/b14-13+,17-15+/t22-,23+,24-,25+/m0/s1.

What are the key properties of [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane?

[(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 419.77 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11847548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).