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

C24H42O5SSi — CID 134836960

IUPAC[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCC[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/C24H42O5SSi/c1-8-9-10-11-20-16-21(29-31(6,7)24(3,4)5)17-22(28-20)18-27-30(25,26)23-14-12-19(2)13-15-23/h12-15,20-22H,8-11,16-18H2,1-7H3/t20-,21+,22-/m0/s1
InChIKeyCIOHWSXSZVMGHP-BDTNDASRSA-N
MW470.75 g/mol
LogP6.22
Rot. Bonds10

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

[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134836960) has the molecular formula C24H42O5SSi and a molecular weight of 470.75 g/mol. Its IUPAC name is [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID134836960
Molecular FormulaC24H42O5SSi
Molecular Weight470.75 g/mol
Exact Mass470.25
IUPAC Name[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCC[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/C24H42O5SSi/c1-8-9-10-11-20-16-21(29-31(6,7)24(3,4)5)17-22(28-20)18-27-30(25,26)23-14-12-19(2)13-15-23/h12-15,20-22H,8-11,16-18H2,1-7H3/t20-,21+,22-/m0/s1
InChIKeyCIOHWSXSZVMGHP-BDTNDASRSA-N
XLogP6.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 56.22
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'}

Analyze [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840
(R)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 59253203
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14643694
3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate (CID 134836960) is [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate is CCCCC[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-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CIOHWSXSZVMGHP-BDTNDASRSA-N. The full InChI is InChI=1S/C24H42O5SSi/c1-8-9-10-11-20-16-21(29-31(6,7)24(3,4)5)17-22(28-20)18-27-30(25,26)23-14-12-19(2)13-15-23/h12-15,20-22H,8-11,16-18H2,1-7H3/t20-,21+,22-/m0/s1.
What are the key properties of [(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 470.75 g/mol, XLogP of 6.22, 10 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-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134836960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).