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

C16H34O9S2Si — CID 174237468

IUPAC[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H](COS(C)(=O)=O)[C@H](C(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C16H34O9S2Si/c1-15(2,3)28(8,9)22-11-13(25-27(7,19)20)14-12(10-21-26(6,17)18)23-16(4,5)24-14/h12-14H,10-11H2,1-9H3/t12-,13?,14-/m1/s1
InChIKeyCESZPOFMJWODIR-WYAMFQBQSA-N
MW462.66 g/mol
LogP1.85
Rot. Bonds9

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

[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 174237468) has the molecular formula C16H34O9S2Si and a molecular weight of 462.66 g/mol. Its IUPAC name is [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID174237468
Molecular FormulaC16H34O9S2Si
Molecular Weight462.66 g/mol
Exact Mass462.14
IUPAC Name[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H](COS(C)(=O)=O)[C@H](C(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O1
InChIInChI=1S/C16H34O9S2Si/c1-15(2,3)28(8,9)22-11-13(25-27(7,19)20)14-12(10-21-26(6,17)18)23-16(4,5)24-14/h12-14H,10-11H2,1-9H3/t12-,13?,14-/m1/s1
InChIKeyCESZPOFMJWODIR-WYAMFQBQSA-N
XLogP1.85
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 51.85
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'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 174237468) is [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)O[C@H](COS(C)(=O)=O)[C@H](C(CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O1.
What is the InChIKey of [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is CESZPOFMJWODIR-WYAMFQBQSA-N. The full InChI is InChI=1S/C16H34O9S2Si/c1-15(2,3)28(8,9)22-11-13(25-27(7,19)20)14-12(10-21-26(6,17)18)23-16(4,5)24-14/h12-14H,10-11H2,1-9H3/t12-,13?,14-/m1/s1.
What are the key properties of [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 462.66 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 174237468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).