4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol

C35H49NO4SSi — CID 54762861

IUPAC4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H](C)[C@@H]2CCCCO)cc1
InChIInChI=1S/C35H49NO4SSi/c1-28-19-23-31(24-20-28)41(38,39)36-30(22-21-29(2)34(36)18-12-13-26-37)25-27-40-42(35(3,4)5,32-14-8-6-9-15-32)33-16-10-7-11-17-33/h6-11,14-17,19-20,23-24,29-30,34,37H,12-13,18,21-22,25-27H2,1-5H3/t29-,30+,34+/m1/s1
InChIKeyOOTPOLYKSVQLEE-CRBXJKDESA-N
MW607.93 g/mol
LogP6.28
Rot. Bonds12

About 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol

4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol (PubChem CID 54762861) has the molecular formula C35H49NO4SSi and a molecular weight of 607.93 g/mol. Its IUPAC name is 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
PubChem CID54762861
Molecular FormulaC35H49NO4SSi
Molecular Weight607.93 g/mol
Exact Mass607.32
IUPAC Name4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H](C)[C@@H]2CCCCO)cc1
InChIInChI=1S/C35H49NO4SSi/c1-28-19-23-31(24-20-28)41(38,39)36-30(22-21-29(2)34(36)18-12-13-26-37)25-27-40-42(35(3,4)5,32-14-8-6-9-15-32)33-16-10-7-11-17-33/h6-11,14-17,19-20,23-24,29-30,34,37H,12-13,18,21-22,25-27H2,1-5H3/t29-,30+,34+/m1/s1
InChIKeyOOTPOLYKSVQLEE-CRBXJKDESA-N
XLogP6.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.93
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
[(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
[(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
(2E)-2-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]ethanol
CID 11006007
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol?
The IUPAC name of 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol (CID 54762861) is 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol?
The canonical SMILES for 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol is Cc1ccc(S(=O)(=O)N2[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@@H](C)[C@@H]2CCCCO)cc1.
What is the InChIKey of 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol?
The InChIKey is OOTPOLYKSVQLEE-CRBXJKDESA-N. The full InChI is InChI=1S/C35H49NO4SSi/c1-28-19-23-31(24-20-28)41(38,39)36-30(22-21-29(2)34(36)18-12-13-26-37)25-27-40-42(35(3,4)5,32-14-8-6-9-15-32)33-16-10-7-11-17-33/h6-11,14-17,19-20,23-24,29-30,34,37H,12-13,18,21-22,25-27H2,1-5H3/t29-,30+,34+/m1/s1.
What are the key properties of 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol?
4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol has a molecular weight of 607.93 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-1-ol is sourced from PubChem (CID 54762861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).