propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate

C28H38O4Si — CID 101273818

About propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate

propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate (PubChem CID 101273818) has the molecular formula C28H38O4Si and a molecular weight of 466.69 g/mol. Its IUPAC name is propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate.

Molecular Properties

• Compound Name: propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
• PubChem CID: 101273818
• Molecular Formula: C28H38O4Si
• Molecular Weight: 466.69 g/mol
• Exact Mass: 466.25
• IUPAC Name: propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
• SMILES: C/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC(C)C
• InChI: InChI=1S/C28H38O4Si/c1-8-15-26(22(4)20-25(29)27(30)31-21(2)3)32-33(28(5,6)7,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h8-19,21-22,26H,20H2,1-7H3/b15-8+/t22-,26-/m0/s1
• InChIKey: YPZKWWAEFXQMQH-YHKQTXNGSA-N
• XLogP: 5.05
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?

The IUPAC name of propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate (CID 101273818) is propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate.

What is the SMILES notation for propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?

The canonical SMILES for propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate is C/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?

The InChIKey is YPZKWWAEFXQMQH-YHKQTXNGSA-N. The full InChI is InChI=1S/C28H38O4Si/c1-8-15-26(22(4)20-25(29)27(30)31-21(2)3)32-33(28(5,6)7,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h8-19,21-22,26H,20H2,1-7H3/b15-8+/t22-,26-/m0/s1.

What are the key properties of propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?

propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate has a molecular weight of 466.69 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-oxooct-6-enoate is sourced from PubChem (CID 101273818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).