methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate

C29H44O6Si — CID 11237657

About methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate

methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate (PubChem CID 11237657) has the molecular formula C29H44O6Si and a molecular weight of 516.75 g/mol. Its IUPAC name is methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate.

Molecular Properties

• Compound Name: methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate
• PubChem CID: 11237657
• Molecular Formula: C29H44O6Si
• Molecular Weight: 516.75 g/mol
• Exact Mass: 516.29
• IUPAC Name: methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate
• SMILES: COC(=O)/C=C/C[C@H](OCc1ccc(OC)cc1)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H44O6Si/c1-22-18-19-33-25(20-22)16-17-27(35-36(7,8)29(2,3)4)26(10-9-11-28(30)32-6)34-21-23-12-14-24(31-5)15-13-23/h9,11-18,25-27H,10,19-21H2,1-8H3/b11-9+,17-16+/t25-,26+,27+/m1/s1
• InChIKey: ZNFQJFOTNIFNHK-IXWDJDKNSA-N
• XLogP: 6.38
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.75
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate?

The IUPAC name of methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate (CID 11237657) is methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate.

What is the SMILES notation for methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate?

The canonical SMILES for methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate is COC(=O)/C=C/C[C@H](OCc1ccc(OC)cc1)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate?

The InChIKey is ZNFQJFOTNIFNHK-IXWDJDKNSA-N. The full InChI is InChI=1S/C29H44O6Si/c1-22-18-19-33-25(20-22)16-17-27(35-36(7,8)29(2,3)4)26(10-9-11-28(30)32-6)34-21-23-12-14-24(31-5)15-13-23/h9,11-18,25-27H,10,19-21H2,1-8H3/b11-9+,17-16+/t25-,26+,27+/m1/s1.

What are the key properties of methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate?

methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate has a molecular weight of 516.75 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate is sourced from PubChem (CID 11237657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).