methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate

C31H54O6Si — CID 59265205

IUPACmethyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate
SMILESCCC(/C=C/C(C(CO)OC)C(C/C=C\C/C=C\C/C=C\CCC(=O)OC)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O6Si/c1-10-26(37-38(8,9)31(3,4)5)22-23-28(29(24-32)35-6)27(25(2)33)20-18-16-14-12-11-13-15-17-19-21-30(34)36-7/h11-12,15-18,22-23,26-29,32H,10,13-14,19-21,24H2,1-9H3/b12-11-,17-15-,18-16-,23-22+
InChIKeyAJSJERHINCVUKL-WREXMLSUSA-N
MW550.85 g/mol
LogP6.96
Rot. Bonds19

About methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate

methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate (PubChem CID 59265205) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate.

Molecular Properties

Compound Namemethyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate
PubChem CID59265205
Molecular FormulaC31H54O6Si
Molecular Weight550.85 g/mol
Exact Mass550.37
IUPAC Namemethyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate
SMILESCCC(/C=C/C(C(CO)OC)C(C/C=C\C/C=C\C/C=C\CCC(=O)OC)C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O6Si/c1-10-26(37-38(8,9)31(3,4)5)22-23-28(29(24-32)35-6)27(25(2)33)20-18-16-14-12-11-13-15-17-19-21-30(34)36-7/h11-12,15-18,22-23,26-29,32H,10,13-14,19-21,24H2,1-9H3/b12-11-,17-15-,18-16-,23-22+
InChIKeyAJSJERHINCVUKL-WREXMLSUSA-N
XLogP6.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate?
The IUPAC name of methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate (CID 59265205) is methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate.
What is the SMILES notation for methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate?
The canonical SMILES for methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate is CCC(/C=C/C(C(CO)OC)C(C/C=C\C/C=C\C/C=C\CCC(=O)OC)C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate?
The InChIKey is AJSJERHINCVUKL-WREXMLSUSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-10-26(37-38(8,9)31(3,4)5)22-23-28(29(24-32)35-6)27(25(2)33)20-18-16-14-12-11-13-15-17-19-21-30(34)36-7/h11-12,15-18,22-23,26-29,32H,10,13-14,19-21,24H2,1-9H3/b12-11-,17-15-,18-16-,23-22+.
What are the key properties of methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate?
methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate has a molecular weight of 550.85 g/mol, XLogP of 6.96, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7Z,10Z,15E)-13-acetyl-17-[tert-butyl(dimethyl)silyl]oxy-14-(2-hydroxy-1-methoxyethyl)nonadeca-4,7,10,15-tetraenoate is sourced from PubChem (CID 59265205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).