methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

C37H46O4Si — CID 14674925

About methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (PubChem CID 14674925) has the molecular formula C37H46O4Si and a molecular weight of 582.86 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
• PubChem CID: 14674925
• Molecular Formula: C37H46O4Si
• Molecular Weight: 582.86 g/mol
• Exact Mass: 582.32
• IUPAC Name: methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2C[C@]1(c1ccccc1)CO2
• InChI: InChI=1S/C37H46O4Si/c1-36(2,3)42(30-20-12-8-13-21-30,31-22-14-9-15-23-31)41-27-32-33(24-16-5-6-17-25-35(38)39-4)37(26-34(32)40-28-37)29-18-10-7-11-19-29/h5,7-16,18-23,32-34H,6,17,24-28H2,1-4H3/b16-5-/t32-,33-,34-,37-/m1/s1
• InChIKey: UZNRVBUSNMRSLT-YNMKHFJGSA-N
• XLogP: 6.83
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.86
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate (CID 14674925) is methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2C[C@]1(c1ccccc1)CO2.

What is the InChIKey of methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

The InChIKey is UZNRVBUSNMRSLT-YNMKHFJGSA-N. The full InChI is InChI=1S/C37H46O4Si/c1-36(2,3)42(30-20-12-8-13-21-30,31-22-14-9-15-23-31)41-27-32-33(24-16-5-6-17-25-35(38)39-4)37(26-34(32)40-28-37)29-18-10-7-11-19-29/h5,7-16,18-23,32-34H,6,17,24-28H2,1-4H3/b16-5-/t32-,33-,34-,37-/m1/s1.

What are the key properties of methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate?

methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate has a molecular weight of 582.86 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate is sourced from PubChem (CID 14674925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).