ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

C21H41NO5Si — CID 132565041

About ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate

ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (PubChem CID 132565041) has the molecular formula C21H41NO5Si and a molecular weight of 415.65 g/mol. Its IUPAC name is ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
• PubChem CID: 132565041
• Molecular Formula: C21H41NO5Si
• Molecular Weight: 415.65 g/mol
• Exact Mass: 415.28
• IUPAC Name: ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
• SMILES: CCOC(=O)/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H41NO5Si/c1-11-25-18(23)15-13-12-14-17(27-28(9,10)21(6,7)8)16(2)22-19(24)26-20(3,4)5/h13,15-17H,11-12,14H2,1-10H3,(H,22,24)/b15-13+/t16-,17-/m0/s1
• InChIKey: KDYBFLYNOKPVNR-LFUXOTAPSA-N
• XLogP: 5.19
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?

The IUPAC name of ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate (CID 132565041) is ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate.

What is the SMILES notation for ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?

The canonical SMILES for ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is CCOC(=O)/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?

The InChIKey is KDYBFLYNOKPVNR-LFUXOTAPSA-N. The full InChI is InChI=1S/C21H41NO5Si/c1-11-25-18(23)15-13-12-14-17(27-28(9,10)21(6,7)8)16(2)22-19(24)26-20(3,4)5/h13,15-17H,11-12,14H2,1-10H3,(H,22,24)/b15-13+/t16-,17-/m0/s1.

What are the key properties of ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate?

ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate has a molecular weight of 415.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate is sourced from PubChem (CID 132565041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).