9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one

C38H78O4Si2 — CID 10963339

About 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one

9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one (PubChem CID 10963339) has the molecular formula C38H78O4Si2 and a molecular weight of 655.21 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one.

Molecular Properties

• Compound Name: 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one
• PubChem CID: 10963339
• Molecular Formula: C38H78O4Si2
• Molecular Weight: 655.21 g/mol
• Exact Mass: 654.54
• IUPAC Name: 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one
• SMILES: CCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C(=O)CCCCCCCCO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C38H78O4Si2/c1-12-13-14-15-16-17-18-19-23-26-29-36(42-44(10,11)38(5,6)7)35-31-30-34(41-35)33(39)28-25-22-20-21-24-27-32-40-43(8,9)37(2,3)4/h34-36H,12-32H2,1-11H3/t34-,35-,36-/m0/s1
• InChIKey: VHVZVNXLUWWPLB-KVBYWJEESA-N
• XLogP: 12.56
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.21
LogP ≤ 5	12.56
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'}

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one?

The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one (CID 10963339) is 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one.

What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one?

The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one is CCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](C(=O)CCCCCCCCO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one?

The InChIKey is VHVZVNXLUWWPLB-KVBYWJEESA-N. The full InChI is InChI=1S/C38H78O4Si2/c1-12-13-14-15-16-17-18-19-23-26-29-36(42-44(10,11)38(5,6)7)35-31-30-34(41-35)33(39)28-25-22-20-21-24-27-32-40-43(8,9)37(2,3)4/h34-36H,12-32H2,1-11H3/t34-,35-,36-/m0/s1.

What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one?

9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one has a molecular weight of 655.21 g/mol, XLogP of 12.56, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one is sourced from PubChem (CID 10963339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).