[(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate

C21H40O4Si2 — CID 102384066

About [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate

[(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate (PubChem CID 102384066) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate.

Molecular Properties

• Compound Name: [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate
• PubChem CID: 102384066
• Molecular Formula: C21H40O4Si2
• Molecular Weight: 412.72 g/mol
• Exact Mass: 412.25
• IUPAC Name: [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate
• SMILES: CCOC(=O)OC/C=C(/C)[C@H](CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H40O4Si2/c1-11-23-20(22)24-16-15-18(2)19(14-12-13-17-26(6,7)8)25-27(9,10)21(3,4)5/h15,19H,11-12,14,16H2,1-10H3/b18-15-/t19-/m0/s1
• InChIKey: LSQIBMPNGVOQEA-VZWFDDOASA-N
• XLogP: 6.16
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.72
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate?

The IUPAC name of [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate (CID 102384066) is [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate.

What is the SMILES notation for [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate?

The canonical SMILES for [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate is CCOC(=O)OC/C=C(/C)[C@H](CCC#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate?

The InChIKey is LSQIBMPNGVOQEA-VZWFDDOASA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-11-23-20(22)24-16-15-18(2)19(14-12-13-17-26(6,7)8)25-27(9,10)21(3,4)5/h15,19H,11-12,14,16H2,1-10H3/b18-15-/t19-/m0/s1.

What are the key properties of [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate?

[(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate has a molecular weight of 412.72 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-trimethylsilyloct-2-en-7-ynyl] ethyl carbonate is sourced from PubChem (CID 102384066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).