methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate

C22H34O3Si — CID 146161693

About methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate

methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate (PubChem CID 146161693) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate
• PubChem CID: 146161693
• Molecular Formula: C22H34O3Si
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.23
• IUPAC Name: methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate
• SMILES: COC(=O)/C(C)=C/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C22H34O3Si/c1-17(13-12-14-18(2)21(23)24-6)20(19-15-10-9-11-16-19)25-26(7,8)22(3,4)5/h9-17,20H,1-8H3/b13-12+,18-14+/t17-,20+/m1/s1
• InChIKey: HQLDYCPWVYGSKO-XMRPYLLLSA-N
• XLogP: 6.06
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate?

The IUPAC name of methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate (CID 146161693) is methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate?

The canonical SMILES for methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate is COC(=O)/C(C)=C/C=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate?

The InChIKey is HQLDYCPWVYGSKO-XMRPYLLLSA-N. The full InChI is InChI=1S/C22H34O3Si/c1-17(13-12-14-18(2)21(23)24-6)20(19-15-10-9-11-16-19)25-26(7,8)22(3,4)5/h9-17,20H,1-8H3/b13-12+,18-14+/t17-,20+/m1/s1.

What are the key properties of methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate?

methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate has a molecular weight of 374.60 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-phenylhepta-2,4-dienoate is sourced from PubChem (CID 146161693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).