ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate

C25H38O5Si — CID 134841066

About ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate

ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate (PubChem CID 134841066) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate.

Molecular Properties

• Compound Name: ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate
• PubChem CID: 134841066
• Molecular Formula: C25H38O5Si
• Molecular Weight: 446.66 g/mol
• Exact Mass: 446.25
• IUPAC Name: ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate
• SMILES: CCOC(=O)/C(=C/[C@H](C)[C@H](/C=C/Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC(C)=O
• InChI: InChI=1S/C25H38O5Si/c1-9-28-24(27)23(29-20(3)26)18-19(2)22(30-31(7,8)25(4,5)6)17-13-16-21-14-11-10-12-15-21/h10-15,17-19,22H,9,16H2,1-8H3/b17-13+,23-18-/t19-,22-/m0/s1
• InChIKey: VBOYGEAWQLWZMS-VWPYGFGYSA-N
• XLogP: 5.82
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate?

The IUPAC name of ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate (CID 134841066) is ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate.

What is the SMILES notation for ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate?

The canonical SMILES for ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate is CCOC(=O)/C(=C/[C@H](C)[C@H](/C=C/Cc1ccccc1)O[Si](C)(C)C(C)(C)C)OC(C)=O.

What is the InChIKey of ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate?

The InChIKey is VBOYGEAWQLWZMS-VWPYGFGYSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-9-28-24(27)23(29-20(3)26)18-19(2)22(30-31(7,8)25(4,5)6)17-13-16-21-14-11-10-12-15-21/h10-15,17-19,22H,9,16H2,1-8H3/b17-13+,23-18-/t19-,22-/m0/s1.

What are the key properties of ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate?

ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate has a molecular weight of 446.66 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,4S,5S,6E)-2-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylocta-2,6-dienoate is sourced from PubChem (CID 134841066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).