[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate

C21H36O5SSi — CID 10950015

IUPAC[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
SMILESCC[C@H](/C=C\CO[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O5SSi/c1-8-18(10-9-15-26-28(6,7)21(3,4)5)20(22)16-25-27(23,24)19-13-11-17(2)12-14-19/h9-14,18,20,22H,8,15-16H2,1-7H3/b10-9-/t18-,20-/m1/s1
InChIKeyHRFNRQSNFBAWMB-UQKJKQERSA-N
MW428.67 g/mol
LogP4.67
Rot. Bonds10

About [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate

[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate (PubChem CID 10950015) has the molecular formula C21H36O5SSi and a molecular weight of 428.67 g/mol. Its IUPAC name is [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
PubChem CID10950015
Molecular FormulaC21H36O5SSi
Molecular Weight428.67 g/mol
Exact Mass428.21
IUPAC Name[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
SMILESCC[C@H](/C=C\CO[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O5SSi/c1-8-18(10-9-15-26-28(6,7)21(3,4)5)20(22)16-25-27(23,24)19-13-11-17(2)12-14-19/h9-14,18,20,22H,8,15-16H2,1-7H3/b10-9-/t18-,20-/m1/s1
InChIKeyHRFNRQSNFBAWMB-UQKJKQERSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
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'}

Analyze [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
CID 140752000
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate (CID 10950015) is [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate is CC[C@H](/C=C\CO[Si](C)(C)C(C)(C)C)[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is HRFNRQSNFBAWMB-UQKJKQERSA-N. The full InChI is InChI=1S/C21H36O5SSi/c1-8-18(10-9-15-26-28(6,7)21(3,4)5)20(22)16-25-27(23,24)19-13-11-17(2)12-14-19/h9-14,18,20,22H,8,15-16H2,1-7H3/b10-9-/t18-,20-/m1/s1.
What are the key properties of [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate?
[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 428.67 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10950015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).