[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate

C28H36O6SSi — CID 11214697

IUPAC[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C[C@@H](CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36O6SSi/c1-22-15-17-25(18-16-22)35(31,32)33-21-23(30)19-24(20-29)34-36(28(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24,29-30H,19-21H2,1-4H3/t23-,24-/m0/s1
InChIKeyGIQAIXCBAJKHHE-ZEQRLZLVSA-N
MW528.74 g/mol
LogP3.39
Rot. Bonds11

About [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate

[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate (PubChem CID 11214697) has the molecular formula C28H36O6SSi and a molecular weight of 528.74 g/mol. Its IUPAC name is [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
PubChem CID11214697
Molecular FormulaC28H36O6SSi
Molecular Weight528.74 g/mol
Exact Mass528.20
IUPAC Name[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C[C@@H](CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36O6SSi/c1-22-15-17-25(18-16-22)35(31,32)33-21-23(30)19-24(20-29)34-36(28(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24,29-30H,19-21H2,1-4H3/t23-,24-/m0/s1
InChIKeyGIQAIXCBAJKHHE-ZEQRLZLVSA-N
XLogP3.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 53.39
H-Bond Donors ≤ 52
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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Related Compounds

1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 9913472
Glycerol-1,3-ditosylate
CID 13709207
[2,3,4-Trihydroxy-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 14308599
(R)-2-bromo-7-((tert-butyldiphenylsilyl)oxy)hept-1-en-4-yl 4-methylbenzenesulfonate
CID 58077793
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 138981660
[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate
CID 175872270
[2,3-Dihydroxy-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 275952
5-[Tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 10074565
(-)-1 4-Di-o-tosyl-L-threitol
CID 10938915

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate (CID 11214697) is [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)C[C@@H](CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
The InChIKey is GIQAIXCBAJKHHE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36O6SSi/c1-22-15-17-25(18-16-22)35(31,32)33-21-23(30)19-24(20-29)34-36(28(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24,29-30H,19-21H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate?
[(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate has a molecular weight of 528.74 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydroxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11214697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).