N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide

C24H45NO3Si — CID 101333763

About N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide

N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide (PubChem CID 101333763) has the molecular formula C24H45NO3Si and a molecular weight of 423.71 g/mol. Its IUPAC name is N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide.

Molecular Properties

• Compound Name: N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
• PubChem CID: 101333763
• Molecular Formula: C24H45NO3Si
• Molecular Weight: 423.71 g/mol
• Exact Mass: 423.32
• IUPAC Name: N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
• SMILES: C=CCCCCC(=O)NC/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC
• InChI: InChI=1S/C24H45NO3Si/c1-11-13-14-15-16-22(26)25-18-19(3)17-20(4)23(21(12-2)27-8)28-29(9,10)24(5,6)7/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3,(H,25,26)/b19-17+/t20-,21+,23+/m1/s1
• InChIKey: ZYUZVKLTAARIBU-UTHNZSCYSA-N
• XLogP: 6.02
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?

The IUPAC name of N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide (CID 101333763) is N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide.

What is the SMILES notation for N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?

The canonical SMILES for N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide is C=CCCCCC(=O)NC/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC.

What is the InChIKey of N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?

The InChIKey is ZYUZVKLTAARIBU-UTHNZSCYSA-N. The full InChI is InChI=1S/C24H45NO3Si/c1-11-13-14-15-16-22(26)25-18-19(3)17-20(4)23(21(12-2)27-8)28-29(9,10)24(5,6)7/h11-12,17,20-21,23H,1-2,13-16,18H2,3-10H3,(H,25,26)/b19-17+/t20-,21+,23+/m1/s1.

What are the key properties of N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide?

N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide has a molecular weight of 423.71 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide is sourced from PubChem (CID 101333763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).