benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate

C38H53NO7Si — CID 11422459

IUPACbenzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate
SMILESCOCOCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C38H53NO7Si/c1-29-36(46-47(38(2,3)4,32-19-11-7-12-20-32)33-21-13-8-14-22-33)26-35(41)34(24-23-31(40)18-15-25-44-28-43-5)39(29)37(42)45-27-30-16-9-6-10-17-30/h6-14,16-17,19-22,29,31,34-36,40-41H,15,18,23-28H2,1-5H3/t29-,31+,34+,35-,36-/m0/s1
InChIKeyIDYGJNVGDGRTRZ-BVEYBVHQSA-N
MW663.93 g/mol
LogP5.63
Rot. Bonds15

About benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate

benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate (PubChem CID 11422459) has the molecular formula C38H53NO7Si and a molecular weight of 663.93 g/mol. Its IUPAC name is benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate
PubChem CID11422459
Molecular FormulaC38H53NO7Si
Molecular Weight663.93 g/mol
Exact Mass663.36
IUPAC Namebenzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate
SMILESCOCOCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C38H53NO7Si/c1-29-36(46-47(38(2,3)4,32-19-11-7-12-20-32)33-21-13-8-14-22-33)26-35(41)34(24-23-31(40)18-15-25-44-28-43-5)39(29)37(42)45-27-30-16-9-6-10-17-30/h6-14,16-17,19-22,29,31,34-36,40-41H,15,18,23-28H2,1-5H3/t29-,31+,34+,35-,36-/m0/s1
InChIKeyIDYGJNVGDGRTRZ-BVEYBVHQSA-N
XLogP5.63
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.93
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
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CID 11365805
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
benzyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
CID 142683565
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25138418
benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396023
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
methyl 4-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]bicyclo[3.1.0]hexane-1-carboxylate
CID 171567960
benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate
CID 139262776

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate (CID 11422459) is benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate is COCOCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is IDYGJNVGDGRTRZ-BVEYBVHQSA-N. The full InChI is InChI=1S/C38H53NO7Si/c1-29-36(46-47(38(2,3)4,32-19-11-7-12-20-32)33-21-13-8-14-22-33)26-35(41)34(24-23-31(40)18-15-25-44-28-43-5)39(29)37(42)45-27-30-16-9-6-10-17-30/h6-14,16-17,19-22,29,31,34-36,40-41H,15,18,23-28H2,1-5H3/t29-,31+,34+,35-,36-/m0/s1.
What are the key properties of benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate?
benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 663.93 g/mol, XLogP of 5.63, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11422459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).