tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C42H67NO4Si — CID 140533043

IUPACtert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C42H67NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-28-33-38(37-34-45-42(8,9)43(37)39(44)46-40(2,3)4)47-48(41(5,6)7,35-29-24-22-25-30-35)36-31-26-23-27-32-36/h22-33,37-38H,10-21,34H2,1-9H3/b33-28+/t37?,38-/m0/s1
InChIKeyCHCUUPIJCIXROK-HSQKNGKESA-N
MW678.09 g/mol
LogP10.56
Rot. Bonds18

About tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 140533043) has the molecular formula C42H67NO4Si and a molecular weight of 678.09 g/mol. Its IUPAC name is tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID140533043
Molecular FormulaC42H67NO4Si
Molecular Weight678.09 g/mol
Exact Mass677.48
IUPAC Nametert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C42H67NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-28-33-38(37-34-45-42(8,9)43(37)39(44)46-40(2,3)4)47-48(41(5,6)7,35-29-24-22-25-30-35)36-31-26-23-27-32-36/h22-33,37-38H,10-21,34H2,1-9H3/b33-28+/t37?,38-/m0/s1
InChIKeyCHCUUPIJCIXROK-HSQKNGKESA-N
XLogP10.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.09
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (2R,4R)-4-((tert-butyldiphenylsilyl)oxy)-2-ethynylpyrrolidine-1-carboxylate
CID 91299586
tert-butyl (4R)-4-[(E)-2-[tert-butyl(diphenyl)silyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10742825
tert-butyl (4R)-4-[2-[tert-butyl(diphenyl)silyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10837991
tert-butyl (4R)-4-[2-[dimethyl(phenyl)silyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15383274
tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 164780086
tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 172577445
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 11189879
tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11656951
tert-butyl (4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 16116121
tert-butyl (2S)-2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-enyl]-5-ethoxypyrrolidine-1-carboxylate
CID 45103027
tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)pent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 134835663
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134835664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 140533043) is tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC/C=C/[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CHCUUPIJCIXROK-HSQKNGKESA-N. The full InChI is InChI=1S/C42H67NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-28-33-38(37-34-45-42(8,9)43(37)39(44)46-40(2,3)4)47-48(41(5,6)7,35-29-24-22-25-30-35)36-31-26-23-27-32-36/h22-33,37-38H,10-21,34H2,1-9H3/b33-28+/t37?,38-/m0/s1.
What are the key properties of tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 678.09 g/mol, XLogP of 10.56, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 140533043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).