tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate

C36H48O5Si — CID 11227100

About tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate

tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate (PubChem CID 11227100) has the molecular formula C36H48O5Si and a molecular weight of 588.86 g/mol. Its IUPAC name is tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate
• PubChem CID: 11227100
• Molecular Formula: C36H48O5Si
• Molecular Weight: 588.86 g/mol
• Exact Mass: 588.33
• IUPAC Name: tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate
• SMILES: C[C@@H](C/C=C/C(=O)OC(C)(C)C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1
• InChI: InChI=1S/C36H48O5Si/c1-29(18-17-25-34(37)41-35(2,3)4)33(39-28-38-26-30-19-11-8-12-20-30)27-40-42(36(5,6)7,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-17,19-25,29,33H,18,26-28H2,1-7H3/b25-17+/t29-,33+/m0/s1
• InChIKey: VGXMFHQYGSKRQC-PSOVTFSMSA-N
• XLogP: 7.05
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.86
LogP ≤ 5	7.05
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 tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate?

The IUPAC name of tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate (CID 11227100) is tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate.

What is the SMILES notation for tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate?

The canonical SMILES for tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate is C[C@@H](C/C=C/C(=O)OC(C)(C)C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOCc1ccccc1.

What is the InChIKey of tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate?

The InChIKey is VGXMFHQYGSKRQC-PSOVTFSMSA-N. The full InChI is InChI=1S/C36H48O5Si/c1-29(18-17-25-34(37)41-35(2,3)4)33(39-28-38-26-30-19-11-8-12-20-30)27-40-42(36(5,6)7,31-21-13-9-14-22-31)32-23-15-10-16-24-32/h8-17,19-25,29,33H,18,26-28H2,1-7H3/b25-17+/t29-,33+/m0/s1.

What are the key properties of tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate?

tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate has a molecular weight of 588.86 g/mol, XLogP of 7.05, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methyl-6-(phenylmethoxymethoxy)hept-2-enoate is sourced from PubChem (CID 11227100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).