[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate

C21H34O6SSi — CID 140658604

IUPAC[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](C/C=C/OC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34O6SSi/c1-17-10-12-19(13-11-17)28(23,24)26-15-18(2)20(9-8-14-25-16-22)27-29(6,7)21(3,4)5/h8,10-14,16,18,20H,9,15H2,1-7H3/b14-8+/t18-,20-/m0/s1
InChIKeyLYKXPJCZVQTCHI-OHQQYLRVSA-N
MW442.65 g/mol
LogP4.80
Rot. Bonds11

About [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate

[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate (PubChem CID 140658604) has the molecular formula C21H34O6SSi and a molecular weight of 442.65 g/mol. Its IUPAC name is [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate.

Molecular Properties

Compound Name[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
PubChem CID140658604
Molecular FormulaC21H34O6SSi
Molecular Weight442.65 g/mol
Exact Mass442.18
IUPAC Name[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H](C/C=C/OC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H34O6SSi/c1-17-10-12-19(13-11-17)28(23,24)26-15-18(2)20(9-8-14-25-16-22)27-29(6,7)21(3,4)5/h8,10-14,16,18,20H,9,15H2,1-7H3/b14-8+/t18-,20-/m0/s1
InChIKeyLYKXPJCZVQTCHI-OHQQYLRVSA-N
XLogP4.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate
CID 46854952
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10950015
[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate
CID 101062938
[(Z)-2-hydroxy-5-trimethylsilylpent-4-enyl] 4-methylbenzenesulfonate
CID 11012898
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-(1-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 157261521
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361

Frequently Asked Questions

What is the IUPAC name of [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate?
The IUPAC name of [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate (CID 140658604) is [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate.
What is the SMILES notation for [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate?
The canonical SMILES for [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate is Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H](C/C=C/OC=O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate?
The InChIKey is LYKXPJCZVQTCHI-OHQQYLRVSA-N. The full InChI is InChI=1S/C21H34O6SSi/c1-17-10-12-19(13-11-17)28(23,24)26-15-18(2)20(9-8-14-25-16-22)27-29(6,7)21(3,4)5/h8,10-14,16,18,20H,9,15H2,1-7H3/b14-8+/t18-,20-/m0/s1.
What are the key properties of [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate?
[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate has a molecular weight of 442.65 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate is sourced from PubChem (CID 140658604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).