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

C43H65NO3Si — CID 139747252

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol
SMILESCCCCCCCCCCCCCCCC(O)C(CO[Si](C)(C)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H65NO3Si/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/h19-27,29-34,41,45H,7-18,28,35-36H2,1-6H3
InChIKeyIZIUTLQWZXKORA-UHFFFAOYSA-N
MW672.08 g/mol
LogP12.22
Rot. Bonds23

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

1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol (PubChem CID 139747252) has the molecular formula C43H65NO3Si and a molecular weight of 672.08 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol
PubChem CID139747252
Molecular FormulaC43H65NO3Si
Molecular Weight672.08 g/mol
Exact Mass671.47
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol
SMILESCCCCCCCCCCCCCCCC(O)C(CO[Si](C)(C)C(C)(C)C)=NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H65NO3Si/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/h19-27,29-34,41,45H,7-18,28,35-36H2,1-6H3
InChIKeyIZIUTLQWZXKORA-UHFFFAOYSA-N
XLogP12.22
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.08
LogP ≤ 512.22
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol (CID 139747252) is 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol 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-ol?
The InChIKey is IZIUTLQWZXKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65NO3Si/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/h19-27,29-34,41,45H,7-18,28,35-36H2,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol?
1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-ol has a molecular weight of 672.08 g/mol, XLogP of 12.22, 23 rotatable bonds, 1 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-ol is sourced from PubChem (CID 139747252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).