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

C32H58O5SSi — CID 46186026

IUPAC[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C32H58O5SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-28-24-29(37-39(6,7)32(3,4)5)25-30(36-28)26-35-38(33,34)31-22-20-27(2)21-23-31/h20-23,28-30H,8-19,24-26H2,1-7H3/t28-,29+,30-/m0/s1
InChIKeyCMCFRUUEQZHIEL-JBOQNHBVSA-N
MW582.96 g/mol
LogP9.34
Rot. Bonds18

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

[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 46186026) has the molecular formula C32H58O5SSi and a molecular weight of 582.96 g/mol. Its IUPAC name is [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID46186026
Molecular FormulaC32H58O5SSi
Molecular Weight582.96 g/mol
Exact Mass582.38
IUPAC Name[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C32H58O5SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-28-24-29(37-39(6,7)32(3,4)5)25-30(36-28)26-35-38(33,34)31-22-20-27(2)21-23-31/h20-23,28-30H,8-19,24-26H2,1-7H3/t28-,29+,30-/m0/s1
InChIKeyCMCFRUUEQZHIEL-JBOQNHBVSA-N
XLogP9.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352
2-Hydroxy-3-(octadecyloxy)propyl 4-methylbenzenesulfonate
CID 11092300
(R)-1-O-Hexadecyl-3-(p-toluenesulfonyl)-glycerol
CID 11113448
4-[Tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
CID 15760345
2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
CID 58641131
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxypentadec-1-en-5-yl] 4-methylbenzenesulfonate
CID 101478840
[(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-4-en-8-yl] 4-methylbenzenesulfonate
CID 134830707
(Oxan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12641003
5-[Tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 13055688
[(3S)-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 49856734
[(2S,3S)-3-cyclohexyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10614912

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate (CID 46186026) is [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate is CCCCCCCCCCCCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CMCFRUUEQZHIEL-JBOQNHBVSA-N. The full InChI is InChI=1S/C32H58O5SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-28-24-29(37-39(6,7)32(3,4)5)25-30(36-28)26-35-38(33,34)31-22-20-27(2)21-23-31/h20-23,28-30H,8-19,24-26H2,1-7H3/t28-,29+,30-/m0/s1.
What are the key properties of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 582.96 g/mol, XLogP of 9.34, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 46186026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).