[(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane

C48H76O4Si3 — CID 164671859

About [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane

[(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane (PubChem CID 164671859) has the molecular formula C48H76O4Si3 and a molecular weight of 801.39 g/mol. Its IUPAC name is [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane
• PubChem CID: 164671859
• Molecular Formula: C48H76O4Si3
• Molecular Weight: 801.39 g/mol
• Exact Mass: 800.51
• IUPAC Name: [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CC#C[C@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCCOCc1ccccc1
• InChI: InChI=1S/C48H76O4Si3/c1-46(2,3)53(10,11)51-42(30-23-25-38-49-40-41-28-17-14-18-29-41)32-27-33-43(52-54(12,13)47(4,5)6)31-24-26-39-50-55(48(7,8)9,44-34-19-15-20-35-44)45-36-21-16-22-37-45/h14-22,28-29,34-37,42-43H,23-26,30-32,38-40H2,1-13H3/t42-,43+/m1/s1
• InChIKey: JRKMQXCRSZULLF-QAZBPYKKSA-N
• XLogP: 12.29
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.39
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane?

The IUPAC name of [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane (CID 164671859) is [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane.

What is the SMILES notation for [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane?

The canonical SMILES for [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane is CC(C)(C)[Si](C)(C)O[C@@H](CC#C[C@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCCCOCc1ccccc1.

What is the InChIKey of [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane?

The InChIKey is JRKMQXCRSZULLF-QAZBPYKKSA-N. The full InChI is InChI=1S/C48H76O4Si3/c1-46(2,3)53(10,11)51-42(30-23-25-38-49-40-41-28-17-14-18-29-41)32-27-33-43(52-54(12,13)47(4,5)6)31-24-26-39-50-55(48(7,8)9,44-34-19-15-20-35-44)45-36-21-16-22-37-45/h14-22,28-29,34-37,42-43H,23-26,30-32,38-40H2,1-13H3/t42-,43+/m1/s1.

What are the key properties of [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane?

[(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane has a molecular weight of 801.39 g/mol, XLogP of 12.29, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 164671859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).