[(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane

C22H46O3Si2 — CID 135062858

About [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane

[(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 135062858) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 135062858
• Molecular Formula: C22H46O3Si2
• Molecular Weight: 414.78 g/mol
• Exact Mass: 414.30
• IUPAC Name: [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C\OCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H46O3Si2/c1-13-15-17-23-18-16-20(25-27(11,12)22(6,7)8)19(14-2)24-26(9,10)21(3,4)5/h14,16,18-20H,2,13,15,17H2,1,3-12H3/b18-16-/t19-,20+/m0/s1
• InChIKey: JXKMQMCUBVOHHU-HLLLICAXSA-N
• XLogP: 7.28
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.78
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane (CID 135062858) is [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C\OCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is JXKMQMCUBVOHHU-HLLLICAXSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-13-15-17-23-18-16-20(25-27(11,12)22(6,7)8)19(14-2)24-26(9,10)21(3,4)5/h14,16,18-20H,2,13,15,17H2,1,3-12H3/b18-16-/t19-,20+/m0/s1.

What are the key properties of [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane?

[(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 414.78 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5Z)-6-butoxy-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135062858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).