1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one

C43H63NO3Si — CID 85411722

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C(CO[Si](C)(C)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H63NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(45)40(36-46-48(5,6)42(2,3)4)44-47-43(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34H,7-18,28,35-36H2,1-6H3
InChIKeyMCVGSXILPGKPSA-UHFFFAOYSA-N
MW670.07 g/mol
LogP12.42
Rot. Bonds23

About 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one

1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one (PubChem CID 85411722) has the molecular formula C43H63NO3Si and a molecular weight of 670.07 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
PubChem CID85411722
Molecular FormulaC43H63NO3Si
Molecular Weight670.07 g/mol
Exact Mass669.46
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)C(CO[Si](C)(C)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H63NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(45)40(36-46-48(5,6)42(2,3)4)44-47-43(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34H,7-18,28,35-36H2,1-6H3
InChIKeyMCVGSXILPGKPSA-UHFFFAOYSA-N
XLogP12.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.07
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-Diphenyl-4,5-dihydro-1,2-oxazol-5-yl)propan-2-one
CID 12579930
1,6-Diphenyl-5-phenylmethoxyiminohexan-3-one
CID 54114312
Methyl 3-oxo-2-trityloxyiminooctadecanoate
CID 85351917
Ethyl 3-oxo-2-trityloxyiminooctadecanoate
CID 85753185
1-[Tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol
CID 139747252
Tert-butyl 3-oxo-2-trityloxyiminooctadecanoate
CID 139747253
1-[Tert-butyl(diphenyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
CID 139747254
(2E)-2-[[3-phenyl-2-[2-tri(propan-2-yl)silylethynyl]phenyl]methoxyimino]cyclohexan-1-one
CID 156786666
(2E)-2-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxyimino]cyclohexan-1-one
CID 156786669
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-phenylpropan-1-one
CID 10051085
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]-1-phenylpropan-1-one
CID 10323115
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,2-oxazol-3-yl]propanal
CID 10386808

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one (CID 85411722) is 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one is CCCCCCCCCCCCCCCC(=O)C(CO[Si](C)(C)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The InChIKey is MCVGSXILPGKPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(45)40(36-46-48(5,6)42(2,3)4)44-47-43(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34H,7-18,28,35-36H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one has a molecular weight of 670.07 g/mol, XLogP of 12.42, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one is sourced from PubChem (CID 85411722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).