5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate

C23H54O6SSi2 — CID 87794972

About 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate

5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate (PubChem CID 87794972) has the molecular formula C23H54O6SSi2 and a molecular weight of 514.92 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate.

Molecular Properties

• Compound Name: 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate
• PubChem CID: 87794972
• Molecular Formula: C23H54O6SSi2
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.32
• IUPAC Name: 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate
• SMILES: CC(CCCO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O.CC(O)CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C12H28O4SSi.C11H26O2Si/c1-11(16-17(5,13)14)9-8-10-15-18(6,7)12(2,3)4;1-10(12)8-7-9-13-14(5,6)11(2,3)4/h11H,8-10H2,1-7H3;10,12H,7-9H2,1-6H3
• InChIKey: GOYBHGVGOUWION-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate?

The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate (CID 87794972) is 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate.

What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate?

The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate is CC(CCCO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O.CC(O)CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate?

The InChIKey is GOYBHGVGOUWION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O4SSi.C11H26O2Si/c1-11(16-17(5,13)14)9-8-10-15-18(6,7)12(2,3)4;1-10(12)8-7-9-13-14(5,6)11(2,3)4/h11H,8-10H2,1-7H3;10,12H,7-9H2,1-6H3.

What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate?

5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate has a molecular weight of 514.92 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate is sourced from PubChem (CID 87794972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).