methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate

C23H33BrO5Si — CID 11733768

About methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate

methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate (PubChem CID 11733768) has the molecular formula C23H33BrO5Si and a molecular weight of 497.50 g/mol. Its IUPAC name is methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate.

Molecular Properties

• Compound Name: methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate
• PubChem CID: 11733768
• Molecular Formula: C23H33BrO5Si
• Molecular Weight: 497.50 g/mol
• Exact Mass: 496.13
• IUPAC Name: methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate
• SMILES: COC(=O)[C@@H](c1ccc(Br)cc1)[C@@H](/C=C/C=C/COC(C)=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H33BrO5Si/c1-17(25)28-16-10-8-9-11-20(29-30(6,7)23(2,3)4)21(22(26)27-5)18-12-14-19(24)15-13-18/h8-15,20-21H,16H2,1-7H3/b10-8+,11-9+/t20-,21+/m1/s1
• InChIKey: DXIXQERQUUZUFT-HALRYLDBSA-N
• XLogP: 5.77
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	5.77
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 methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate?

The IUPAC name of methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate (CID 11733768) is methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate.

What is the SMILES notation for methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate?

The canonical SMILES for methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate is COC(=O)[C@@H](c1ccc(Br)cc1)[C@@H](/C=C/C=C/COC(C)=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate?

The InChIKey is DXIXQERQUUZUFT-HALRYLDBSA-N. The full InChI is InChI=1S/C23H33BrO5Si/c1-17(25)28-16-10-8-9-11-20(29-30(6,7)23(2,3)4)21(22(26)27-5)18-12-14-19(24)15-13-18/h8-15,20-21H,16H2,1-7H3/b10-8+,11-9+/t20-,21+/m1/s1.

What are the key properties of methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate?

methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate has a molecular weight of 497.50 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4E,6E)-8-acetyloxy-2-(4-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxyocta-4,6-dienoate is sourced from PubChem (CID 11733768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).