(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal

C22H46O4Si2 — CID 11258971

About (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal

(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal (PubChem CID 11258971) has the molecular formula C22H46O4Si2 and a molecular weight of 430.78 g/mol. Its IUPAC name is (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal.

Molecular Properties

• Compound Name: (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal
• PubChem CID: 11258971
• Molecular Formula: C22H46O4Si2
• Molecular Weight: 430.78 g/mol
• Exact Mass: 430.29
• IUPAC Name: (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal
• SMILES: C/C=C/[C@H](OCOCC[Si](C)(C)C)C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H46O4Si2/c1-12-13-19(25-18-24-16-17-27(7,8)9)22(5,6)20(14-15-23)26-28(10,11)21(2,3)4/h12-13,15,19-20H,14,16-18H2,1-11H3/b13-12+/t19-,20-/m0/s1
• InChIKey: IQZLTEJXWNFCHG-DSJWGCTQSA-N
• XLogP: 6.27
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal?

The IUPAC name of (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal (CID 11258971) is (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal.

What is the SMILES notation for (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal?

The canonical SMILES for (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal is C/C=C/[C@H](OCOCC[Si](C)(C)C)C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal?

The InChIKey is IQZLTEJXWNFCHG-DSJWGCTQSA-N. The full InChI is InChI=1S/C22H46O4Si2/c1-12-13-19(25-18-24-16-17-27(7,8)9)22(5,6)20(14-15-23)26-28(10,11)21(2,3)4/h12-13,15,19-20H,14,16-18H2,1-11H3/b13-12+/t19-,20-/m0/s1.

What are the key properties of (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal?

(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal has a molecular weight of 430.78 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oct-6-enal is sourced from PubChem (CID 11258971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).