[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate

C31H36O4Si — CID 53495958

About [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate

[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate (PubChem CID 53495958) has the molecular formula C31H36O4Si and a molecular weight of 500.71 g/mol. Its IUPAC name is [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
• PubChem CID: 53495958
• Molecular Formula: C31H36O4Si
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.24
• IUPAC Name: [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
• SMILES: C=CC[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](C=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H36O4Si/c1-6-16-28(34-30(33)25-17-10-7-11-18-25)24(2)29(23-32)35-36(31(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-24,28-29H,1,16H2,2-5H3/t24-,28-,29-/m0/s1
• InChIKey: QOFWVQFGYSTLPW-GHPJVDHGSA-N
• XLogP: 5.57
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate?

The IUPAC name of [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate (CID 53495958) is [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate.

What is the SMILES notation for [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate?

The canonical SMILES for [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate is C=CC[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](C=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate?

The InChIKey is QOFWVQFGYSTLPW-GHPJVDHGSA-N. The full InChI is InChI=1S/C31H36O4Si/c1-6-16-28(34-30(33)25-17-10-7-11-18-25)24(2)29(23-32)35-36(31(3,4)5,26-19-12-8-13-20-26)27-21-14-9-15-22-27/h6-15,17-24,28-29H,1,16H2,2-5H3/t24-,28-,29-/m0/s1.

What are the key properties of [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate?

[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate has a molecular weight of 500.71 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate is sourced from PubChem (CID 53495958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).