methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate

C30H41NO6Si — CID 135070430

About methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate

methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate (PubChem CID 135070430) has the molecular formula C30H41NO6Si and a molecular weight of 539.75 g/mol. Its IUPAC name is methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate
• PubChem CID: 135070430
• Molecular Formula: C30H41NO6Si
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.27
• IUPAC Name: methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate
• SMILES: COC(=O)/C=C/CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H41NO6Si/c1-29(2,3)37-28(34)31(23-32)24(16-14-15-21-27(33)35-7)22-36-38(30(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,15,17-21,23-24H,14,16,22H2,1-7H3/b21-15+
• InChIKey: RGMJURZRHNDGPQ-RCCKNPSSSA-N
• XLogP: 4.83
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate?

The IUPAC name of methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate (CID 135070430) is methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate.

What is the SMILES notation for methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate?

The canonical SMILES for methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate is COC(=O)/C=C/CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate?

The InChIKey is RGMJURZRHNDGPQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H41NO6Si/c1-29(2,3)37-28(34)31(23-32)24(16-14-15-21-27(33)35-7)22-36-38(30(4,5)6,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,15,17-21,23-24H,14,16,22H2,1-7H3/b21-15+.

What are the key properties of methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate?

methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate has a molecular weight of 539.75 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hept-2-enoate is sourced from PubChem (CID 135070430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).