methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate

C28H61O6Si3+ — CID 135009711

About methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate

methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate (PubChem CID 135009711) has the molecular formula C28H61O6Si3+ and a molecular weight of 578.05 g/mol. Its IUPAC name is methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate.

Molecular Properties

• Compound Name: methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate
• PubChem CID: 135009711
• Molecular Formula: C28H61O6Si3+
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.38
• IUPAC Name: methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate
• SMILES: COC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1OCCC[O+]1[Si](C)(C)C
• InChI: InChI=1S/C28H61O6Si3/c1-27(2,3)36(11,12)32-19-16-23(22-25(29)30-7)24(17-20-33-37(13,14)28(4,5)6)26-31-18-15-21-34(26)35(8,9)10/h23-24,26H,15-22H2,1-14H3/q+1/t23-,24-,26?/m1/s1
• InChIKey: QDYTUDOWEOQKGM-LBHOTPKDSA-N
• XLogP: 7.74
• TPSA: 56.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate?

The IUPAC name of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate (CID 135009711) is methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate.

What is the SMILES notation for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate?

The canonical SMILES for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate is COC(=O)C[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](CCO[Si](C)(C)C(C)(C)C)C1OCCC[O+]1[Si](C)(C)C.

What is the InChIKey of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate?

The InChIKey is QDYTUDOWEOQKGM-LBHOTPKDSA-N. The full InChI is InChI=1S/C28H61O6Si3/c1-27(2,3)36(11,12)32-19-16-23(22-25(29)30-7)24(17-20-33-37(13,14)28(4,5)6)26-31-18-15-21-34(26)35(8,9)10/h23-24,26H,15-22H2,1-14H3/q+1/t23-,24-,26?/m1/s1.

What are the key properties of methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate?

methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate has a molecular weight of 578.05 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate is sourced from PubChem (CID 135009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).