[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate

C18H38F2O6SSi2 — CID 58995265

IUPAC[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(OS(C)(=O)=O)C(F)(F)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38F2O6SSi2/c1-16(2,3)28(8,9)23-12-13-14(26-29(10,11)17(4,5)6)18(19,20)15(24-13)25-27(7,21)22/h13-15H,12H2,1-11H3/t13-,14+,15?/m1/s1
InChIKeyQCYNVDBDIWESER-GNXJLENFSA-N
MW476.73 g/mol
LogP4.74
Rot. Bonds7

About [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate

[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate (PubChem CID 58995265) has the molecular formula C18H38F2O6SSi2 and a molecular weight of 476.73 g/mol. Its IUPAC name is [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate
PubChem CID58995265
Molecular FormulaC18H38F2O6SSi2
Molecular Weight476.73 g/mol
Exact Mass476.19
IUPAC Name[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(OS(C)(=O)=O)C(F)(F)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38F2O6SSi2/c1-16(2,3)28(8,9)23-12-13-14(26-29(10,11)17(4,5)6)18(19,20)15(24-13)25-27(7,21)22/h13-15H,12H2,1-11H3/t13-,14+,15?/m1/s1
InChIKeyQCYNVDBDIWESER-GNXJLENFSA-N
XLogP4.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.73
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate?
The IUPAC name of [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate (CID 58995265) is [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate.
What is the SMILES notation for [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate?
The canonical SMILES for [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate is CC(C)(C)[Si](C)(C)OC[C@H]1OC(OS(C)(=O)=O)C(F)(F)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate?
The InChIKey is QCYNVDBDIWESER-GNXJLENFSA-N. The full InChI is InChI=1S/C18H38F2O6SSi2/c1-16(2,3)28(8,9)23-12-13-14(26-29(10,11)17(4,5)6)18(19,20)15(24-13)25-27(7,21)22/h13-15H,12H2,1-11H3/t13-,14+,15?/m1/s1.
What are the key properties of [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate?
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate has a molecular weight of 476.73 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl] methanesulfonate is sourced from PubChem (CID 58995265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).