methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate

C40H74O5Si3 — CID 71480402

IUPACmethyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate
SMILESCOC(=O)CC/C=C/[C@H](C/C=C/C=C/C=C/C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H74O5Si3/c1-34(33-43-46(12,13)38(2,3)4)36(45-48(16,17)40(8,9)10)31-26-24-22-20-18-19-21-23-25-29-35(30-27-28-32-37(41)42-11)44-47(14,15)39(5,6)7/h18-27,30-31,34-36H,28-29,32-33H2,1-17H3/b20-18+,21-19+,24-22+,25-23+,30-27+,31-26+/t34-,35-,36+/m0/s1
InChIKeyVJHLBTIOJWVMAI-OKZLLIHTSA-N
MW719.29 g/mol
LogP12.11
Rot. Bonds19

About methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate

methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate (PubChem CID 71480402) has the molecular formula C40H74O5Si3 and a molecular weight of 719.29 g/mol. Its IUPAC name is methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate.

Molecular Properties

Compound Namemethyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate
PubChem CID71480402
Molecular FormulaC40H74O5Si3
Molecular Weight719.29 g/mol
Exact Mass718.48
IUPAC Namemethyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate
SMILESCOC(=O)CC/C=C/[C@H](C/C=C/C=C/C=C/C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H74O5Si3/c1-34(33-43-46(12,13)38(2,3)4)36(45-48(16,17)40(8,9)10)31-26-24-22-20-18-19-21-23-25-29-35(30-27-28-32-37(41)42-11)44-47(14,15)39(5,6)7/h18-27,30-31,34-36H,28-29,32-33H2,1-17H3/b20-18+,21-19+,24-22+,25-23+,30-27+,31-26+/t34-,35-,36+/m0/s1
InChIKeyVJHLBTIOJWVMAI-OKZLLIHTSA-N
XLogP12.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.29
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate?
The IUPAC name of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate (CID 71480402) is methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate.
What is the SMILES notation for methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate?
The canonical SMILES for methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate is COC(=O)CC/C=C/[C@H](C/C=C/C=C/C=C/C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate?
The InChIKey is VJHLBTIOJWVMAI-OKZLLIHTSA-N. The full InChI is InChI=1S/C40H74O5Si3/c1-34(33-43-46(12,13)38(2,3)4)36(45-48(16,17)40(8,9)10)31-26-24-22-20-18-19-21-23-25-29-35(30-27-28-32-37(41)42-11)44-47(14,15)39(5,6)7/h18-27,30-31,34-36H,28-29,32-33H2,1-17H3/b20-18+,21-19+,24-22+,25-23+,30-27+,31-26+/t34-,35-,36+/m0/s1.
What are the key properties of methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate?
methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate has a molecular weight of 719.29 g/mol, XLogP of 12.11, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S,8E,10E,12E,14E,16E,18R,19S)-6,18,20-tris[[tert-butyl(dimethyl)silyl]oxy]-19-methylicosa-4,8,10,12,14,16-hexaenoate is sourced from PubChem (CID 71480402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).