[[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate

C46H62O9SSi2 — CID 18647943

IUPAC[[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate
SMILESCC1(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C(OS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C46H62O9SSi2/c1-43(2,3)57(34-24-16-12-17-25-34,35-26-18-13-19-27-35)49-32-38-40(53-45(7,8)51-38)42(55-56(11,47)48)41-39(52-46(9,10)54-41)33-50-58(44(4,5)6,36-28-20-14-21-29-36)37-30-22-15-23-31-37/h12-31,38-42H,32-33H2,1-11H3/t38-,39+,40-,41-,42?/m1/s1
InChIKeyAQURSGJEGYFIBH-BGXSSGKUSA-N
MW847.23 g/mol
LogP6.52
Rot. Bonds14

About [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate

[[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate (PubChem CID 18647943) has the molecular formula C46H62O9SSi2 and a molecular weight of 847.23 g/mol. Its IUPAC name is [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate.

Molecular Properties

Compound Name[[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate
PubChem CID18647943
Molecular FormulaC46H62O9SSi2
Molecular Weight847.23 g/mol
Exact Mass846.37
IUPAC Name[[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate
SMILESCC1(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C(OS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C46H62O9SSi2/c1-43(2,3)57(34-24-16-12-17-25-34,35-26-18-13-19-27-35)49-32-38-40(53-45(7,8)51-38)42(55-56(11,47)48)41-39(52-46(9,10)54-41)33-50-58(44(4,5)6,36-28-20-14-21-29-36)37-30-22-15-23-31-37/h12-31,38-42H,32-33H2,1-11H3/t38-,39+,40-,41-,42?/m1/s1
InChIKeyAQURSGJEGYFIBH-BGXSSGKUSA-N
XLogP6.52
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.23
LogP ≤ 56.52
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'}

Analyze [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate?
The IUPAC name of [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate (CID 18647943) is [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate.
What is the SMILES notation for [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate?
The canonical SMILES for [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate is CC1(C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C(OS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate?
The InChIKey is AQURSGJEGYFIBH-BGXSSGKUSA-N. The full InChI is InChI=1S/C46H62O9SSi2/c1-43(2,3)57(34-24-16-12-17-25-34,35-26-18-13-19-27-35)49-32-38-40(53-45(7,8)51-38)42(55-56(11,47)48)41-39(52-46(9,10)54-41)33-50-58(44(4,5)6,36-28-20-14-21-29-36)37-30-22-15-23-31-37/h12-31,38-42H,32-33H2,1-11H3/t38-,39+,40-,41-,42?/m1/s1.
What are the key properties of [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate?
[[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate has a molecular weight of 847.23 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] methanesulfonate is sourced from PubChem (CID 18647943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).