(2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid

C21H39NO5Si — CID 25214795

About (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid

(2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid (PubChem CID 25214795) has the molecular formula C21H39NO5Si and a molecular weight of 413.63 g/mol. Its IUPAC name is (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid.

Molecular Properties

• Compound Name: (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid
• PubChem CID: 25214795
• Molecular Formula: C21H39NO5Si
• Molecular Weight: 413.63 g/mol
• Exact Mass: 413.26
• IUPAC Name: (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid
• SMILES: C=CC(CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H39NO5Si/c1-10-16(27-28(8,9)21(5,6)7)14-12-11-13-15-17(18(23)24)22-19(25)26-20(2,3)4/h10-11,13,16-17H,1,12,14-15H2,2-9H3,(H,22,25)(H,23,24)/b13-11+/t16?,17-/m0/s1
• InChIKey: PIASKPNIDGBQNV-CVLOLRLASA-N
• XLogP: 5.27
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid?

The IUPAC name of (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid (CID 25214795) is (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid.

What is the SMILES notation for (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid?

The canonical SMILES for (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid is C=CC(CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid?

The InChIKey is PIASKPNIDGBQNV-CVLOLRLASA-N. The full InChI is InChI=1S/C21H39NO5Si/c1-10-16(27-28(8,9)21(5,6)7)14-12-11-13-15-17(18(23)24)22-19(25)26-20(2,3)4/h10-11,13,16-17H,1,12,14-15H2,2-9H3,(H,22,25)(H,23,24)/b13-11+/t16?,17-/m0/s1.

What are the key properties of (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid?

(2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid has a molecular weight of 413.63 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4E)-8-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoic acid is sourced from PubChem (CID 25214795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).