[6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate

C34H66O9S2Si2 — CID 141028440

IUPAC[6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate
SMILESCC(C)(C)C(C#CCC(COCC(CC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)OS(C)(=O)=O)OS(C)(=O)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O9S2Si2/c1-31(2,3)29(42-46(15,16)33(7,8)9)23-19-21-27(40-44(13,35)36)25-39-26-28(41-45(14,37)38)22-20-24-30(32(4,5)6)43-47(17,18)34(10,11)12/h27-30H,21-22,25-26H2,1-18H3
InChIKeyLECOVSXTDBRRTA-UHFFFAOYSA-N
MW739.20 g/mol
LogP7.35
Rot. Bonds14

About [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate

[6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate (PubChem CID 141028440) has the molecular formula C34H66O9S2Si2 and a molecular weight of 739.20 g/mol. Its IUPAC name is [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate
PubChem CID141028440
Molecular FormulaC34H66O9S2Si2
Molecular Weight739.20 g/mol
Exact Mass738.37
IUPAC Name[6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate
SMILESCC(C)(C)C(C#CCC(COCC(CC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)OS(C)(=O)=O)OS(C)(=O)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O9S2Si2/c1-31(2,3)29(42-46(15,16)33(7,8)9)23-19-21-27(40-44(13,35)36)25-39-26-28(41-45(14,37)38)22-20-24-30(32(4,5)6)43-47(17,18)34(10,11)12/h27-30H,21-22,25-26H2,1-18H3
InChIKeyLECOVSXTDBRRTA-UHFFFAOYSA-N
XLogP7.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.20
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate?
The IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate (CID 141028440) is [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate.
What is the SMILES notation for [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate?
The canonical SMILES for [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate is CC(C)(C)C(C#CCC(COCC(CC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)C)OS(C)(=O)=O)OS(C)(=O)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate?
The InChIKey is LECOVSXTDBRRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O9S2Si2/c1-31(2,3)29(42-46(15,16)33(7,8)9)23-19-21-27(40-44(13,35)36)25-39-26-28(41-45(14,37)38)22-20-24-30(32(4,5)6)43-47(17,18)34(10,11)12/h27-30H,21-22,25-26H2,1-18H3.
What are the key properties of [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate?
[6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate has a molecular weight of 739.20 g/mol, XLogP of 7.35, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[tert-butyl(dimethyl)silyl]oxy-1-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-2-methylsulfonyloxyoct-4-ynoxy]-7,7-dimethyloct-4-yn-2-yl] methanesulfonate is sourced from PubChem (CID 141028440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).