ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate

C47H58O8Si — CID 173472268

About ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate

ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 173472268) has the molecular formula C47H58O8Si and a molecular weight of 779.06 g/mol. Its IUPAC name is ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 173472268
• Molecular Formula: C47H58O8Si
• Molecular Weight: 779.06 g/mol
• Exact Mass: 778.39
• IUPAC Name: ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate
• SMILES: CCOC(=O)c1c(/C=C/CC[C@H](C)C(/C=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)cc(OC)cc1OCOC
• InChI: InChI=1S/C47H58O8Si/c1-9-52-46(49)44-38(32-39(51-8)33-43(44)53-34-50-7)26-20-19-22-35(2)42(54-45(48)37-24-13-10-14-25-37)31-21-23-36(3)55-56(47(4,5)6,40-27-15-11-16-28-40)41-29-17-12-18-30-41/h10-18,20-21,24-33,35-36,42H,9,19,22-23,34H2,1-8H3/b26-20+,31-21-/t35-,36?,42?/m0/s1
• InChIKey: MEWYZGRAJSAFSR-HHYFYSTDSA-N
• XLogP: 9.42
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.06
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The IUPAC name of ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 173472268) is ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate is CCOC(=O)c1c(/C=C/CC[C@H](C)C(/C=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)cc(OC)cc1OCOC.

What is the InChIKey of ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is MEWYZGRAJSAFSR-HHYFYSTDSA-N. The full InChI is InChI=1S/C47H58O8Si/c1-9-52-46(49)44-38(32-39(51-8)33-43(44)53-34-50-7)26-20-19-22-35(2)42(54-45(48)37-24-13-10-14-25-37)31-21-23-36(3)55-56(47(4,5)6,40-27-15-11-16-28-40)41-29-17-12-18-30-41/h10-18,20-21,24-33,35-36,42H,9,19,22-23,34H2,1-8H3/b26-20+,31-21-/t35-,36?,42?/m0/s1.

What are the key properties of ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate?

ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 779.06 g/mol, XLogP of 9.42, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1E,5S,7Z)-6-benzoyloxy-10-[tert-butyl(diphenyl)silyl]oxy-5-methylundeca-1,7-dienyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 173472268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).