benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate

C40H53NO5Si — CID 11365805

IUPACbenzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/CCCCC[C@@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C40H53NO5Si/c1-6-44-38(42)28-20-9-7-8-15-23-34-29-30-37(32(2)41(34)39(43)45-31-33-21-13-10-14-22-33)46-47(40(3,4)5,35-24-16-11-17-25-35)36-26-18-12-19-27-36/h10-14,16-22,24-28,32,34,37H,6-9,15,23,29-31H2,1-5H3/b28-20+/t32-,34+,37-/m0/s1
InChIKeyGCIZOOOBNBUDEF-WHENFPSOSA-N
MW655.95 g/mol
LogP8.19
Rot. Bonds14

About benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate

benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate (PubChem CID 11365805) has the molecular formula C40H53NO5Si and a molecular weight of 655.95 g/mol. Its IUPAC name is benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate
PubChem CID11365805
Molecular FormulaC40H53NO5Si
Molecular Weight655.95 g/mol
Exact Mass655.37
IUPAC Namebenzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/CCCCC[C@@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C40H53NO5Si/c1-6-44-38(42)28-20-9-7-8-15-23-34-29-30-37(32(2)41(34)39(43)45-31-33-21-13-10-14-22-33)46-47(40(3,4)5,35-24-16-11-17-25-35)36-26-18-12-19-27-36/h10-14,16-22,24-28,32,34,37H,6-9,15,23,29-31H2,1-5H3/b28-20+/t32-,34+,37-/m0/s1
InChIKeyGCIZOOOBNBUDEF-WHENFPSOSA-N
XLogP8.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.95
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
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
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
benzyl hex-2-enoate
CID 3828590
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
CID 71613008
benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate
CID 142527042
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate (CID 11365805) is benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate is CCOC(=O)/C=C/CCCCC[C@@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is GCIZOOOBNBUDEF-WHENFPSOSA-N. The full InChI is InChI=1S/C40H53NO5Si/c1-6-44-38(42)28-20-9-7-8-15-23-34-29-30-37(32(2)41(34)39(43)45-31-33-21-13-10-14-22-33)46-47(40(3,4)5,35-24-16-11-17-25-35)36-26-18-12-19-27-36/h10-14,16-22,24-28,32,34,37H,6-9,15,23,29-31H2,1-5H3/b28-20+/t32-,34+,37-/m0/s1.
What are the key properties of benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate?
benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 655.95 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11365805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).