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

C29H36O6SSi — CID 171122000

IUPAC[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O)O2)cc1
InChIInChI=1S/C29H36O6SSi/c1-22-15-17-25(18-16-22)36(31,32)33-21-24-19-23(20-28(30)34-24)35-37(29(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24,28,30H,19-21H2,1-4H3/t23-,24+,28-/m1/s1
InChIKeyBQRUORGFOMIMNB-FMGHJNRGSA-N
MW540.75 g/mol
LogP4.14
Rot. Bonds8

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

[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 171122000) has the molecular formula C29H36O6SSi and a molecular weight of 540.75 g/mol. Its IUPAC name is [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID171122000
Molecular FormulaC29H36O6SSi
Molecular Weight540.75 g/mol
Exact Mass540.20
IUPAC Name[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O)O2)cc1
InChIInChI=1S/C29H36O6SSi/c1-22-15-17-25(18-16-22)36(31,32)33-21-24-19-23(20-28(30)34-24)35-37(29(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24,28,30H,19-21H2,1-4H3/t23-,24+,28-/m1/s1
InChIKeyBQRUORGFOMIMNB-FMGHJNRGSA-N
XLogP4.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 23583995
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171125071
2-[(2R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)oxan-2-yl]propan-2-ol
CID 11977280

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 171122000) is [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](O)O2)cc1.
What is the InChIKey of [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BQRUORGFOMIMNB-FMGHJNRGSA-N. The full InChI is InChI=1S/C29H36O6SSi/c1-22-15-17-25(18-16-22)36(31,32)33-21-24-19-23(20-28(30)34-24)35-37(29(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24,28,30H,19-21H2,1-4H3/t23-,24+,28-/m1/s1.
What are the key properties of [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 540.75 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171122000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).