(1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate

C37H55NO5Si — CID 134839807

About (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate

(1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate (PubChem CID 134839807) has the molecular formula C37H55NO5Si and a molecular weight of 621.94 g/mol. Its IUPAC name is (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate.

Molecular Properties

• Compound Name: (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate
• PubChem CID: 134839807
• Molecular Formula: C37H55NO5Si
• Molecular Weight: 621.94 g/mol
• Exact Mass: 621.38
• IUPAC Name: (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate
• SMILES: C/C=C(C)/C=C/C=C/C[C@H](C)CCC[C@H](CCC(=O)OC1=CC(Cc2ccccc2)N(C(C)=O)C1=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H55NO5Si/c1-10-28(2)18-13-11-14-19-29(3)20-17-23-33(43-44(8,9)37(5,6)7)24-25-35(40)42-34-27-32(38(30(4)39)36(34)41)26-31-21-15-12-16-22-31/h10-16,18,21-22,27,29,32-33H,17,19-20,23-26H2,1-9H3/b14-11+,18-13+,28-10+/t29-,32?,33+/m0/s1
• InChIKey: CGELRENZIUJMKB-CHVINYDFSA-N
• XLogP: 8.86
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.94
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate?

The IUPAC name of (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate (CID 134839807) is (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate.

What is the SMILES notation for (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate?

The canonical SMILES for (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate is C/C=C(C)/C=C/C=C/C[C@H](C)CCC[C@H](CCC(=O)OC1=CC(Cc2ccccc2)N(C(C)=O)C1=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate?

The InChIKey is CGELRENZIUJMKB-CHVINYDFSA-N. The full InChI is InChI=1S/C37H55NO5Si/c1-10-28(2)18-13-11-14-19-29(3)20-17-23-33(43-44(8,9)37(5,6)7)24-25-35(40)42-34-27-32(38(30(4)39)36(34)41)26-31-21-15-12-16-22-31/h10-16,18,21-22,27,29,32-33H,17,19-20,23-26H2,1-9H3/b14-11+,18-13+,28-10+/t29-,32?,33+/m0/s1.

What are the key properties of (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate?

(1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate has a molecular weight of 621.94 g/mol, XLogP of 8.86, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetyl-2-benzyl-5-oxo-2H-pyrrol-4-yl) (4R,8R,10E,12E,14E)-4-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-10,12,14-trienoate is sourced from PubChem (CID 134839807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).