methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate

C41H76O5Si3 — CID 132574608

IUPACmethyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate
SMILESCC/C=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](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H76O5Si3/c1-18-19-27-30-35(44-47(12,13)39(2,3)4)31-28-25-23-21-20-22-24-26-29-32-36(45-48(14,15)40(5,6)7)37(33-34-38(42)43-11)46-49(16,17)41(8,9)10/h19-20,22-29,31-32,35-37H,18,21,30,33-34H2,1-17H3/b22-20-,25-23-,26-24+,27-19-,31-28+,32-29+/t35-,36+,37-/m0/s1
InChIKeyUPCZZJVFKNDJIY-NXLUNSMISA-N
MW733.31 g/mol
LogP12.64
Rot. Bonds20

About methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate

methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate (PubChem CID 132574608) has the molecular formula C41H76O5Si3 and a molecular weight of 733.31 g/mol. Its IUPAC name is methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate.

Molecular Properties

Compound Namemethyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate
PubChem CID132574608
Molecular FormulaC41H76O5Si3
Molecular Weight733.31 g/mol
Exact Mass732.50
IUPAC Namemethyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate
SMILESCC/C=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](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H76O5Si3/c1-18-19-27-30-35(44-47(12,13)39(2,3)4)31-28-25-23-21-20-22-24-26-29-32-36(45-48(14,15)40(5,6)7)37(33-34-38(42)43-11)46-49(16,17)41(8,9)10/h19-20,22-29,31-32,35-37H,18,21,30,33-34H2,1-17H3/b22-20-,25-23-,26-24+,27-19-,31-28+,32-29+/t35-,36+,37-/m0/s1
InChIKeyUPCZZJVFKNDJIY-NXLUNSMISA-N
XLogP12.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 512.64
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 (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate with MolForge

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Related Compounds

[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599440
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
methyl (5S,6Z,8E,10E,12R,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14-tetraenoate
CID 13798086
methyl (5S,6Z,8E)-9-[bis(3-methylbutan-2-yl)boranyl]-5-[tert-butyl(dimethyl)silyl]oxynona-6,8-dienoate
CID 44477967
(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 57326434
methyl (3S,5R,6E)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxynona-6,8-dienoate
CID 72948036
methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
CID 134853217
methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate
CID 134882752
methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
CID 134887195
methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate
CID 134887210
methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
CID 134979328

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate?
The IUPAC name of methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate (CID 132574608) is methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate.
What is the SMILES notation for methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate?
The canonical SMILES for methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate is CC/C=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](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,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate?
The InChIKey is UPCZZJVFKNDJIY-NXLUNSMISA-N. The full InChI is InChI=1S/C41H76O5Si3/c1-18-19-27-30-35(44-47(12,13)39(2,3)4)31-28-25-23-21-20-22-24-26-29-32-36(45-48(14,15)40(5,6)7)37(33-34-38(42)43-11)46-49(16,17)41(8,9)10/h19-20,22-29,31-32,35-37H,18,21,30,33-34H2,1-17H3/b22-20-,25-23-,26-24+,27-19-,31-28+,32-29+/t35-,36+,37-/m0/s1.
What are the key properties of methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate?
methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate has a molecular weight of 733.31 g/mol, XLogP of 12.64, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6E,8E,10Z,13Z,15E,17S,19Z)-4,5,17-tris[[tert-butyl(dimethyl)silyl]oxy]docosa-6,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 132574608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).