1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate

C57H104O10Si4 — CID 90215246

IUPAC1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H104O10Si4/c1-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-50(59)62-45-47(64-68(15,16)54(2,3)4)52(66-70(19,20)56(8,9)10)53(67-71(21,22)57(11,12)13)48(65-69(17,18)55(5,6)7)46-63-51(60)44-43-49(58)61-14/h24-25,27-28,30-31,33-34,36-37,39-40,43-44,47-48,52-53H,23,26,29,32,35,38,41-42,45-46H2,1-22H3/b25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,44-43+/t47-,48-,52-,53-/m1/s1
InChIKeyIIRXIDMQZQPPIG-TZLBSSKGSA-N
MW1061.79 g/mol
LogP15.84
Rot. Bonds31

About 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate (PubChem CID 90215246) has the molecular formula C57H104O10Si4 and a molecular weight of 1061.79 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate
PubChem CID90215246
Molecular FormulaC57H104O10Si4
Molecular Weight1061.79 g/mol
Exact Mass1060.67
IUPAC Name1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H104O10Si4/c1-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-50(59)62-45-47(64-68(15,16)54(2,3)4)52(66-70(19,20)56(8,9)10)53(67-71(21,22)57(11,12)13)48(65-69(17,18)55(5,6)7)46-63-51(60)44-43-49(58)61-14/h24-25,27-28,30-31,33-34,36-37,39-40,43-44,47-48,52-53H,23,26,29,32,35,38,41-42,45-46H2,1-22H3/b25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,44-43+/t47-,48-,52-,53-/m1/s1
InChIKeyIIRXIDMQZQPPIG-TZLBSSKGSA-N
XLogP15.84
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.79
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate (CID 90215246) is 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(=O)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate?
The InChIKey is IIRXIDMQZQPPIG-TZLBSSKGSA-N. The full InChI is InChI=1S/C57H104O10Si4/c1-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-50(59)62-45-47(64-68(15,16)54(2,3)4)52(66-70(19,20)56(8,9)10)53(67-71(21,22)57(11,12)13)48(65-69(17,18)55(5,6)7)46-63-51(60)44-43-49(58)61-14/h24-25,27-28,30-31,33-34,36-37,39-40,43-44,47-48,52-53H,23,26,29,32,35,38,41-42,45-46H2,1-22H3/b25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,44-43+/t47-,48-,52-,53-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate has a molecular weight of 1061.79 g/mol, XLogP of 15.84, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate is sourced from PubChem (CID 90215246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).