tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane

C33H54O4Si2 — CID 102202168

About tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane

tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane (PubChem CID 102202168) has the molecular formula C33H54O4Si2 and a molecular weight of 570.96 g/mol. Its IUPAC name is tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane
• PubChem CID: 102202168
• Molecular Formula: C33H54O4Si2
• Molecular Weight: 570.96 g/mol
• Exact Mass: 570.36
• IUPAC Name: tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane
• SMILES: C[C@H]1COC(C)(C)O[C@H]([C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C33H54O4Si2/c1-26-24-30(36-33(8,9)34-25-26)29(37-38(10,11)31(2,3)4)22-23-35-39(32(5,6)7,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-21,26,29-30H,22-25H2,1-11H3/t26-,29+,30+/m1/s1
• InChIKey: RCYUEFBUQALXEQ-POLDFPFKSA-N
• XLogP: 7.52
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.96
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane (CID 102202168) is tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane is C[C@H]1COC(C)(C)O[C@H]([C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane?

The InChIKey is RCYUEFBUQALXEQ-POLDFPFKSA-N. The full InChI is InChI=1S/C33H54O4Si2/c1-26-24-30(36-33(8,9)34-25-26)29(37-38(10,11)31(2,3)4)22-23-35-39(32(5,6)7,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-21,26,29-30H,22-25H2,1-11H3/t26-,29+,30+/m1/s1.

What are the key properties of tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane?

tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane has a molecular weight of 570.96 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 102202168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).