[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate

C26H38O5SSi — CID 134844215

IUPAC[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CC[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38O5SSi/c1-8-12-24(29-19-22-13-10-9-11-14-22)25(20-30-33(6,7)26(3,4)5)31-32(27,28)23-17-15-21(2)16-18-23/h8-11,13-18,24-25H,1,12,19-20H2,2-7H3/t24-,25+/m0/s1
InChIKeyJKVHJGWGJDVRNG-LOSJGSFVSA-N
MW490.74 g/mol
LogP6.25
Rot. Bonds12

About [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate

[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 134844215) has the molecular formula C26H38O5SSi and a molecular weight of 490.74 g/mol. Its IUPAC name is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
PubChem CID134844215
Molecular FormulaC26H38O5SSi
Molecular Weight490.74 g/mol
Exact Mass490.22
IUPAC Name[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CC[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H38O5SSi/c1-8-12-24(29-19-22-13-10-9-11-14-22)25(20-30-33(6,7)26(3,4)5)31-32(27,28)23-17-15-21(2)16-18-23/h8-11,13-18,24-25H,1,12,19-20H2,2-7H3/t24-,25+/m0/s1
InChIKeyJKVHJGWGJDVRNG-LOSJGSFVSA-N
XLogP6.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909
[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate
CID 14085263

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate (CID 134844215) is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate is C=CC[C@H](OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is JKVHJGWGJDVRNG-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H38O5SSi/c1-8-12-24(29-19-22-13-10-9-11-14-22)25(20-30-33(6,7)26(3,4)5)31-32(27,28)23-17-15-21(2)16-18-23/h8-11,13-18,24-25H,1,12,19-20H2,2-7H3/t24-,25+/m0/s1.
What are the key properties of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate?
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 490.74 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134844215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).