[tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate

C27H56O3Si2 — CID 122412358

About [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate

[tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate (PubChem CID 122412358) has the molecular formula C27H56O3Si2 and a molecular weight of 484.91 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate.

Molecular Properties

• Compound Name: [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
• PubChem CID: 122412358
• Molecular Formula: C27H56O3Si2
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.38
• IUPAC Name: [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
• SMILES: CC(C)/C=C/C(CCCO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H56O3Si2/c1-21(2)17-18-23(16-15-19-29-31(11,12)26(5,6)7)24(20-22(3)4)25(28)30-32(13,14)27(8,9)10/h17-18,21-24H,15-16,19-20H2,1-14H3/b18-17+/t23?,24-/m1/s1
• InChIKey: XUWOAQHKFHWYSO-YYNXROBGSA-N
• XLogP: 8.83
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

The IUPAC name of [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate (CID 122412358) is [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate.

What is the SMILES notation for [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

The canonical SMILES for [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate is CC(C)/C=C/C(CCCO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

The InChIKey is XUWOAQHKFHWYSO-YYNXROBGSA-N. The full InChI is InChI=1S/C27H56O3Si2/c1-21(2)17-18-23(16-15-19-29-31(11,12)26(5,6)7)24(20-22(3)4)25(28)30-32(13,14)27(8,9)10/h17-18,21-24H,15-16,19-20H2,1-14H3/b18-17+/t23?,24-/m1/s1.

What are the key properties of [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

[tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate has a molecular weight of 484.91 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate is sourced from PubChem (CID 122412358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).