ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate

C21H40O5Si — CID 102202167

About ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate

ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate (PubChem CID 102202167) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate
• PubChem CID: 102202167
• Molecular Formula: C21H40O5Si
• Molecular Weight: 400.63 g/mol
• Exact Mass: 400.26
• IUPAC Name: ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate
• SMILES: CCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)COC(C)(C)O1
• InChI: InChI=1S/C21H40O5Si/c1-10-23-19(22)13-11-12-17(26-27(8,9)20(3,4)5)18-14-16(2)15-24-21(6,7)25-18/h11,13,16-18H,10,12,14-15H2,1-9H3/b13-11+/t16-,17+,18+/m1/s1
• InChIKey: ONTDVCXCMVALIX-CJWUOFAOSA-N
• XLogP: 5.06
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
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,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate?

The IUPAC name of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate (CID 102202167) is ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate.

What is the SMILES notation for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate?

The canonical SMILES for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate is CCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)COC(C)(C)O1.

What is the InChIKey of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate?

The InChIKey is ONTDVCXCMVALIX-CJWUOFAOSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-10-23-19(22)13-11-12-17(26-27(8,9)20(3,4)5)18-14-16(2)15-24-21(6,7)25-18/h11,13,16-18H,10,12,14-15H2,1-9H3/b13-11+/t16-,17+,18+/m1/s1.

What are the key properties of ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate?

ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate has a molecular weight of 400.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate is sourced from PubChem (CID 102202167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).