methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate

C30H36O5Si — CID 11113886

About methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate

methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate (PubChem CID 11113886) has the molecular formula C30H36O5Si and a molecular weight of 504.70 g/mol. Its IUPAC name is methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate.

Molecular Properties

• Compound Name: methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate
• PubChem CID: 11113886
• Molecular Formula: C30H36O5Si
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.23
• IUPAC Name: methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate
• SMILES: COC(=O)/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
• InChI: InChI=1S/C30H36O5Si/c1-30(2,3)36(27-16-10-6-11-17-27,28-18-12-7-13-19-28)35-23-26(20-21-29(31)32-4)34-24-33-22-25-14-8-5-9-15-25/h5-21,26H,22-24H2,1-4H3/b21-20+/t26-/m0/s1
• InChIKey: TYJPTUOVMXJBIT-RJOAZTIESA-N
• XLogP: 4.85
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate?

The IUPAC name of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate (CID 11113886) is methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate.

What is the SMILES notation for methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate?

The canonical SMILES for methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate is COC(=O)/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1.

What is the InChIKey of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate?

The InChIKey is TYJPTUOVMXJBIT-RJOAZTIESA-N. The full InChI is InChI=1S/C30H36O5Si/c1-30(2,3)36(27-16-10-6-11-17-27,28-18-12-7-13-19-28)35-23-26(20-21-29(31)32-4)34-24-33-22-25-14-8-5-9-15-25/h5-21,26H,22-24H2,1-4H3/b21-20+/t26-/m0/s1.

What are the key properties of methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate?

methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate has a molecular weight of 504.70 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(phenylmethoxymethoxy)pent-2-enoate is sourced from PubChem (CID 11113886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).