[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C29H36O6SSi — CID 23583995

IUPAC[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C29H36O6SSi/c1-22-16-18-23(19-17-22)36(30,31)33-21-27-26(20-28(32-5)34-27)35-37(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,26-28H,20-21H2,1-5H3/t26-,27+,28?/m0/s1
InChIKeyRVUSVMPCVHMZDU-MDEZFMAYSA-N
MW540.75 g/mol
LogP4.41
Rot. Bonds9

About [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23583995) has the molecular formula C29H36O6SSi and a molecular weight of 540.75 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID23583995
Molecular FormulaC29H36O6SSi
Molecular Weight540.75 g/mol
Exact Mass540.20
IUPAC Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C29H36O6SSi/c1-22-16-18-23(19-17-22)36(30,31)33-21-27-26(20-28(32-5)34-27)35-37(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,26-28H,20-21H2,1-5H3/t26-,27+,28?/m0/s1
InChIKeyRVUSVMPCVHMZDU-MDEZFMAYSA-N
XLogP4.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 54.41
H-Bond Donors ≤ 50
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] 4-methylbenzenesulfonate
CID 171126800
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
5,5-dibromo-6-[[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methoxy]-1,3-diazinane-2,4-dione
CID 11050598
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
2-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]prop-2-enyl acetate
CID 10939389
(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolane-3-carbonitrile
CID 70226546
[(2S,4R)-4-(benzenesulfonyl)-6-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10973391
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 23583995) is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is COC1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RVUSVMPCVHMZDU-MDEZFMAYSA-N. The full InChI is InChI=1S/C29H36O6SSi/c1-22-16-18-23(19-17-22)36(30,31)33-21-27-26(20-28(32-5)34-27)35-37(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,26-28H,20-21H2,1-5H3/t26-,27+,28?/m0/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 540.75 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23583995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).