methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate

C36H58O4Si2 — CID 146161408

IUPACmethyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate
SMILESCC/C=C(/C)C[C@@H](/C=C/C#CCC#CCC#C/C=C/[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H58O4Si2/c1-14-25-31(2)30-33(40-42(12,13)36(6,7)8)27-24-22-20-18-16-15-17-19-21-23-26-32(28-29-34(37)38-9)39-41(10,11)35(3,4)5/h23-27,32-33H,14,17-18,28-30H2,1-13H3/b26-23+,27-24+,31-25-/t32-,33-/m1/s1
InChIKeyLXGTWNSEGXKCIE-GFXMDCGTSA-N
MW611.03 g/mol
LogP9.37
Rot. Bonds12

About methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate

methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate (PubChem CID 146161408) has the molecular formula C36H58O4Si2 and a molecular weight of 611.03 g/mol. Its IUPAC name is methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate.

Molecular Properties

Compound Namemethyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate
PubChem CID146161408
Molecular FormulaC36H58O4Si2
Molecular Weight611.03 g/mol
Exact Mass610.39
IUPAC Namemethyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate
SMILESCC/C=C(/C)C[C@@H](/C=C/C#CCC#CCC#C/C=C/[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H58O4Si2/c1-14-25-31(2)30-33(40-42(12,13)36(6,7)8)27-24-22-20-18-16-15-17-19-21-23-26-32(28-29-34(37)38-9)39-41(10,11)35(3,4)5/h23-27,32-33H,14,17-18,28-30H2,1-13H3/b26-23+,27-24+,31-25-/t32-,33-/m1/s1
InChIKeyLXGTWNSEGXKCIE-GFXMDCGTSA-N
XLogP9.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate?
The IUPAC name of methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate (CID 146161408) is methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate.
What is the SMILES notation for methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate?
The canonical SMILES for methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate is CC/C=C(/C)C[C@@H](/C=C/C#CCC#CCC#C/C=C/[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate?
The InChIKey is LXGTWNSEGXKCIE-GFXMDCGTSA-N. The full InChI is InChI=1S/C36H58O4Si2/c1-14-25-31(2)30-33(40-42(12,13)36(6,7)8)27-24-22-20-18-16-15-17-19-21-23-26-32(28-29-34(37)38-9)39-41(10,11)35(3,4)5/h23-27,32-33H,14,17-18,28-30H2,1-13H3/b26-23+,27-24+,31-25-/t32-,33-/m1/s1.
What are the key properties of methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate?
methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate has a molecular weight of 611.03 g/mol, XLogP of 9.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5E,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-19-methyldocosa-5,15,19-trien-7,10,13-triynoate is sourced from PubChem (CID 146161408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).