[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate

C19H30O6SSi — CID 11796086

IUPAC[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)cc1
InChIInChI=1S/C19H30O6SSi/c1-14-7-9-17(10-8-14)26(21,22)23-13-16-11-15(12-18(20)24-16)25-27(5,6)19(2,3)4/h7-10,15-16H,11-13H2,1-6H3/t15-,16+/m1/s1
InChIKeyZRMCTCWVSHERPN-CVEARBPZSA-N
MW414.60 g/mol
LogP3.80
Rot. Bonds6

About [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11796086) has the molecular formula C19H30O6SSi and a molecular weight of 414.60 g/mol. Its IUPAC name is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11796086
Molecular FormulaC19H30O6SSi
Molecular Weight414.60 g/mol
Exact Mass414.15
IUPAC Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)cc1
InChIInChI=1S/C19H30O6SSi/c1-14-7-9-17(10-8-14)26(21,22)23-13-16-11-15(12-18(20)24-16)25-27(5,6)19(2,3)4/h7-10,15-16H,11-13H2,1-6H3/t15-,16+/m1/s1
InChIKeyZRMCTCWVSHERPN-CVEARBPZSA-N
XLogP3.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 53.80
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 [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate (CID 11796086) is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)cc1.
What is the InChIKey of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZRMCTCWVSHERPN-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30O6SSi/c1-14-7-9-17(10-8-14)26(21,22)23-13-16-11-15(12-18(20)24-16)25-27(5,6)19(2,3)4/h7-10,15-16H,11-13H2,1-6H3/t15-,16+/m1/s1.
What are the key properties of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 414.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11796086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).