[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate

C28H34O6SSi — CID 171126800

IUPAC[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC(O)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H34O6SSi/c1-21-15-17-22(18-16-21)35(30,31)34-25-19-27(29)33-26(25)20-32-36(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-27,29H,19-20H2,1-4H3/t25-,26+,27?/m0/s1
InChIKeyJLWOZNQQDOFPSF-AJRFNQODSA-N
MW526.73 g/mol
LogP3.75
Rot. Bonds8

About [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate

[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 171126800) has the molecular formula C28H34O6SSi and a molecular weight of 526.73 g/mol. Its IUPAC name is [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID171126800
Molecular FormulaC28H34O6SSi
Molecular Weight526.73 g/mol
Exact Mass526.18
IUPAC Name[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC(O)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H34O6SSi/c1-21-15-17-22(18-16-21)35(30,31)34-25-19-27(29)33-26(25)20-32-36(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-27,29H,19-20H2,1-4H3/t25-,26+,27?/m0/s1
InChIKeyJLWOZNQQDOFPSF-AJRFNQODSA-N
XLogP3.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 53.75
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'}

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Launch Full Analysis

Related Compounds

[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122000
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 23583995
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171125987
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate (CID 171126800) is [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC(O)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is JLWOZNQQDOFPSF-AJRFNQODSA-N. The full InChI is InChI=1S/C28H34O6SSi/c1-21-15-17-22(18-16-21)35(30,31)34-25-19-27(29)33-26(25)20-32-36(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-27,29H,19-20H2,1-4H3/t25-,26+,27?/m0/s1.
What are the key properties of [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate?
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 526.73 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171126800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).