methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate

C27H36O3Si — CID 10694232

About methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate

methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate (PubChem CID 10694232) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate
• PubChem CID: 10694232
• Molecular Formula: C27H36O3Si
• Molecular Weight: 436.67 g/mol
• Exact Mass: 436.24
• IUPAC Name: methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate
• SMILES: C=C[C@H](/C=C(\C)C(=O)OC)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H36O3Si/c1-8-23(19-21(2)26(28)29-7)22(3)20-30-31(27(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h8-19,22-23H,1,20H2,2-7H3/b21-19+/t22-,23-/m1/s1
• InChIKey: JAUJXYIGKSWBAZ-NEIUCXMYSA-N
• XLogP: 5.12
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate?

The IUPAC name of methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate (CID 10694232) is methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate.

What is the SMILES notation for methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate?

The canonical SMILES for methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate is C=C[C@H](/C=C(\C)C(=O)OC)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate?

The InChIKey is JAUJXYIGKSWBAZ-NEIUCXMYSA-N. The full InChI is InChI=1S/C27H36O3Si/c1-8-23(19-21(2)26(28)29-7)22(3)20-30-31(27(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h8-19,22-23H,1,20H2,2-7H3/b21-19+/t22-,23-/m1/s1.

What are the key properties of methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate?

methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate has a molecular weight of 436.67 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate is sourced from PubChem (CID 10694232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).