methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate

C25H42O5Si — CID 10983245

About methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate (PubChem CID 10983245) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
• PubChem CID: 10983245
• Molecular Formula: C25H42O5Si
• Molecular Weight: 450.69 g/mol
• Exact Mass: 450.28
• IUPAC Name: methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
• SMILES: CCC(=O)C[C@@H]1CC=C[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C25H42O5Si/c1-9-20(26)17-21-11-10-12-22(29-21)18-23(30-31(7,8)25(3,4)5)15-13-19(2)14-16-24(27)28-6/h10,12-14,16,21-23H,9,11,15,17-18H2,1-8H3/b16-14+,19-13+/t21-,22-,23-/m0/s1
• InChIKey: FMPRWGTZVSNSNJ-CPLFGAPZSA-N
• XLogP: 5.92
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.69
LogP ≤ 5	5.92
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?

The IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate (CID 10983245) is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?

The canonical SMILES for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate is CCC(=O)C[C@@H]1CC=C[C@@H](C[C@H](C/C=C(C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?

The InChIKey is FMPRWGTZVSNSNJ-CPLFGAPZSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-9-20(26)17-21-11-10-12-22(29-21)18-23(30-31(7,8)25(3,4)5)15-13-19(2)14-16-24(27)28-6/h10,12-14,16,21-23H,9,11,15,17-18H2,1-8H3/b16-14+,19-13+/t21-,22-,23-/m0/s1.

What are the key properties of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate?

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate has a molecular weight of 450.69 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate is sourced from PubChem (CID 10983245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).