tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane

C39H62O2Si2 — CID 102494449

About tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane

tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane (PubChem CID 102494449) has the molecular formula C39H62O2Si2 and a molecular weight of 619.10 g/mol. Its IUPAC name is tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane
• PubChem CID: 102494449
• Molecular Formula: C39H62O2Si2
• Molecular Weight: 619.10 g/mol
• Exact Mass: 618.43
• IUPAC Name: tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane
• SMILES: CCCCC[C@@H](/C=C/C=C/C/C=C/CCCCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H62O2Si2/c1-10-11-21-28-35(29-22-17-15-13-12-14-16-18-27-34-40-42(8,9)38(2,3)4)41-43(39(5,6)7,36-30-23-19-24-31-36)37-32-25-20-26-33-37/h12,14-15,17,19-20,22-26,29-33,35H,10-11,13,16,18,21,27-28,34H2,1-9H3/b14-12+,17-15+,29-22+/t35-/m0/s1
• InChIKey: KBAYVUMROVRBEN-MLXRGPFFSA-N
• XLogP: 10.76
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.10
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane?

The IUPAC name of tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane (CID 102494449) is tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane.

What is the SMILES notation for tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane?

The canonical SMILES for tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane is CCCCC[C@@H](/C=C/C=C/C/C=C/CCCCO[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane?

The InChIKey is KBAYVUMROVRBEN-MLXRGPFFSA-N. The full InChI is InChI=1S/C39H62O2Si2/c1-10-11-21-28-35(29-22-17-15-13-12-14-16-18-27-34-40-42(8,9)38(2,3)4)41-43(39(5,6)7,36-30-23-19-24-31-36)37-32-25-20-26-33-37/h12,14-15,17,19-20,22-26,29-33,35H,10-11,13,16,18,21,27-28,34H2,1-9H3/b14-12+,17-15+,29-22+/t35-/m0/s1.

What are the key properties of tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane?

tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane has a molecular weight of 619.10 g/mol, XLogP of 10.76, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane is sourced from PubChem (CID 102494449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).