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

C28H32O6SSi — CID 23583996

IUPAC[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H32O6SSi/c1-21-15-17-22(18-16-21)35(30,31)32-20-26-25(19-27(29)33-26)34-36(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-26H,19-20H2,1-4H3/t25-,26+/m0/s1
InChIKeyHLZVWYUPRCJWPG-IZZNHLLZSA-N
MW524.71 g/mol
LogP3.96
Rot. Bonds8

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

[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23583996) has the molecular formula C28H32O6SSi and a molecular weight of 524.71 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID23583996
Molecular FormulaC28H32O6SSi
Molecular Weight524.71 g/mol
Exact Mass524.17
IUPAC Name[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H32O6SSi/c1-21-15-17-22(18-16-21)35(30,31)32-20-26-25(19-27(29)33-26)34-36(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-26H,19-20H2,1-4H3/t25-,26+/m0/s1
InChIKeyHLZVWYUPRCJWPG-IZZNHLLZSA-N
XLogP3.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 53.96
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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Related Compounds

[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 88436814
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11796086
(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 10481389
[(2R,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxooxolan-3-yl] acetate
CID 21789936
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 10739889
[4-[Tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 19389484
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 57692916
CID 57796112
CID 57796112
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 58858608
[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 58858625
(3S,4S)-3-methyl-5-tosyloxypentan-4-olide (tosylate)
CID 86746898
methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate
CID 87355913

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 23583996) is [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HLZVWYUPRCJWPG-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H32O6SSi/c1-21-15-17-22(18-16-21)35(30,31)32-20-26-25(19-27(29)33-26)34-36(28(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-26H,19-20H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 524.71 g/mol, XLogP of 3.96, 8 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-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23583996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).