tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane

C44H53NO4SSi2 — CID 59052953

IUPACtert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C44H53NO4SSi2/c1-35-28-30-38(31-29-35)50(46,47)45-36(33-48-51(43(2,3)4,39-20-12-8-13-21-39)40-22-14-9-15-23-40)32-37(45)34-49-52(44(5,6)7,41-24-16-10-17-25-41)42-26-18-11-19-27-42/h8-31,36-37H,32-34H2,1-7H3/t36-,37+
InChIKeyCBNCDFGNSQAONB-JXLNJXQWSA-N
MW748.15 g/mol
LogP7.28
Rot. Bonds12

About tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane

tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane (PubChem CID 59052953) has the molecular formula C44H53NO4SSi2 and a molecular weight of 748.15 g/mol. Its IUPAC name is tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
PubChem CID59052953
Molecular FormulaC44H53NO4SSi2
Molecular Weight748.15 g/mol
Exact Mass747.32
IUPAC Nametert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C44H53NO4SSi2/c1-35-28-30-38(31-29-35)50(46,47)45-36(33-48-51(43(2,3)4,39-20-12-8-13-21-39)40-22-14-9-15-23-40)32-37(45)34-49-52(44(5,6)7,41-24-16-10-17-25-41)42-26-18-11-19-27-42/h8-31,36-37H,32-34H2,1-7H3/t36-,37+
InChIKeyCBNCDFGNSQAONB-JXLNJXQWSA-N
XLogP7.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.15
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3aS,5S,6aR)-2-(iodomethyl)-6-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]pyrrol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 12964134
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol
CID 11763350
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489
[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium
CID 91124719
1-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-5-ethylpyrimidine-2,4-dione
CID 10651650
4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
CID 54762861
tert-butyl-[[(2S)-1-(4-methylphenyl)pyrrolidin-2-yl]methoxy]-diphenylsilane
CID 140928344
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane (CID 59052953) is tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane is Cc1ccc(S(=O)(=O)N2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane?
The InChIKey is CBNCDFGNSQAONB-JXLNJXQWSA-N. The full InChI is InChI=1S/C44H53NO4SSi2/c1-35-28-30-38(31-29-35)50(46,47)45-36(33-48-51(43(2,3)4,39-20-12-8-13-21-39)40-22-14-9-15-23-40)32-37(45)34-49-52(44(5,6)7,41-24-16-10-17-25-41)42-26-18-11-19-27-42/h8-31,36-37H,32-34H2,1-7H3/t36-,37+.
What are the key properties of tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane has a molecular weight of 748.15 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 59052953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).