[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C19H32O6SSi — CID 18658720

IUPAC[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C19H32O6SSi/c1-14-8-10-15(11-9-14)26(20,21)23-13-17-16(12-18(22-5)24-17)25-27(6,7)19(2,3)4/h8-11,16-18H,12-13H2,1-7H3/t16-,17+,18?/m0/s1
InChIKeySZRBAMNWSBESQZ-MYFVLZFPSA-N
MW416.61 g/mol
LogP3.85
Rot. Bonds7

About [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 18658720) has the molecular formula C19H32O6SSi and a molecular weight of 416.61 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID18658720
Molecular FormulaC19H32O6SSi
Molecular Weight416.61 g/mol
Exact Mass416.17
IUPAC Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C19H32O6SSi/c1-14-8-10-15(11-9-14)26(20,21)23-13-17-16(12-18(22-5)24-17)25-27(6,7)19(2,3)4/h8-11,16-18H,12-13H2,1-7H3/t16-,17+,18?/m0/s1
InChIKeySZRBAMNWSBESQZ-MYFVLZFPSA-N
XLogP3.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.85
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 [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 18658720) is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is COC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SZRBAMNWSBESQZ-MYFVLZFPSA-N. The full InChI is InChI=1S/C19H32O6SSi/c1-14-8-10-15(11-9-14)26(20,21)23-13-17-16(12-18(22-5)24-17)25-27(6,7)19(2,3)4/h8-11,16-18H,12-13H2,1-7H3/t16-,17+,18?/m0/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 416.61 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18658720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).