tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate

C28H44O4SSi — CID 102089641

About tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate

tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate (PubChem CID 102089641) has the molecular formula C28H44O4SSi and a molecular weight of 504.81 g/mol. Its IUPAC name is tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate.

Molecular Properties

• Compound Name: tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate
• PubChem CID: 102089641
• Molecular Formula: C28H44O4SSi
• Molecular Weight: 504.81 g/mol
• Exact Mass: 504.27
• IUPAC Name: tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate
• SMILES: CC(C)(C)OC(=O)CC/C=C/[C@@H](/C=C\CC(=O)CCSc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H44O4SSi/c1-27(2,3)31-26(30)20-13-12-16-24(32-34(7,8)28(4,5)6)17-14-15-23(29)21-22-33-25-18-10-9-11-19-25/h9-12,14,16-19,24H,13,15,20-22H2,1-8H3/b16-12+,17-14-/t24-/m0/s1
• InChIKey: YMCAYEKEJFJKDI-KIJAPBKASA-N
• XLogP: 7.75
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate?

The IUPAC name of tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate (CID 102089641) is tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate.

What is the SMILES notation for tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate?

The canonical SMILES for tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate is CC(C)(C)OC(=O)CC/C=C/[C@@H](/C=C\CC(=O)CCSc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate?

The InChIKey is YMCAYEKEJFJKDI-KIJAPBKASA-N. The full InChI is InChI=1S/C28H44O4SSi/c1-27(2,3)31-26(30)20-13-12-16-24(32-34(7,8)28(4,5)6)17-14-15-23(29)21-22-33-25-18-10-9-11-19-25/h9-12,14,16-19,24H,13,15,20-22H2,1-8H3/b16-12+,17-14-/t24-/m0/s1.

What are the key properties of tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate?

tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate has a molecular weight of 504.81 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4E,6S,7Z)-6-[tert-butyl(dimethyl)silyl]oxy-10-oxo-12-phenylsulfanyldodeca-4,7-dienoate is sourced from PubChem (CID 102089641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).