ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate

C25H40O4Si — CID 102455634

About ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate

ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate (PubChem CID 102455634) has the molecular formula C25H40O4Si and a molecular weight of 432.68 g/mol. Its IUPAC name is ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate
• PubChem CID: 102455634
• Molecular Formula: C25H40O4Si
• Molecular Weight: 432.68 g/mol
• Exact Mass: 432.27
• IUPAC Name: ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate
• SMILES: CCOC(=O)/C=C/C(C)=C/C[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C25H40O4Si/c1-9-28-23(27)18-16-19(2)15-17-22(26)20(3)24(21-13-11-10-12-14-21)29-30(7,8)25(4,5)6/h10-16,18,20,22,24,26H,9,17H2,1-8H3/b18-16+,19-15+/t20-,22-,24+/m1/s1
• InChIKey: BDPVWGQGVCQRKW-UGWPYZJVSA-N
• XLogP: 6.20
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.68
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate?

The IUPAC name of ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate (CID 102455634) is ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate is CCOC(=O)/C=C/C(C)=C/C[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate?

The InChIKey is BDPVWGQGVCQRKW-UGWPYZJVSA-N. The full InChI is InChI=1S/C25H40O4Si/c1-9-28-23(27)18-16-19(2)15-17-22(26)20(3)24(21-13-11-10-12-14-21)29-30(7,8)25(4,5)6/h10-16,18,20,22,24,26H,9,17H2,1-8H3/b18-16+,19-15+/t20-,22-,24+/m1/s1.

What are the key properties of ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate?

ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate has a molecular weight of 432.68 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyl-9-phenylnona-2,4-dienoate is sourced from PubChem (CID 102455634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).