[(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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Launch Full Analysis

Related Compounds

[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 88436814
(5S,6S)-((2S,3R)-2-Methyl-1-(tosyloxy)hex-5-en-3-yl) 5-(tert-butyldimethylsilyloxy)-6-methylnon-8-enoate
CID 89570792
[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 132850186
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134834320
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134836960
[(2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867134
[(2S)-2-[(2R,4E,8S)-5,7-dimethyl-12-oxo-8-triethylsilyloxy-1-oxacyclododec-4-en-2-yl]propyl] 4-methylbenzenesulfonate
CID 135009087
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968512
1-O-ethyl 4-O-(2-methylpropyl) (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 10097580
diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 10480039
[(2R,3R,4R,5R)-3,4,5-triacetyloxy-1-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 54671887

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).