[(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C54H102O8Si4 — CID 90215230

IUPAC[(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
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(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C54H102O8Si4/c1-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-48(56)58-44-47(60-64(17,18)52(6,7)8)50(62-66(21,22)54(12,13)14)49(61-65(19,20)53(9,10)11)46(43-57-45(2)55)59-63(15,16)51(3,4)5/h24-25,27-28,30-31,33-34,36-37,39-40,46-47,49-50H,23,26,29,32,35,38,41-44H2,1-22H3/b25-24-,28-27-,31-30-,34-33-,37-36-,40-39-/t46-,47-,49-,50-/m1/s1
InChIKeyYEJYRGPFTNKGPC-AXIYIJMGSA-N
MW991.75 g/mol
LogP16.13
Rot. Bonds29

About [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 90215230) has the molecular formula C54H102O8Si4 and a molecular weight of 991.75 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID90215230
Molecular FormulaC54H102O8Si4
Molecular Weight991.75 g/mol
Exact Mass990.67
IUPAC Name[(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
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(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C54H102O8Si4/c1-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-48(56)58-44-47(60-64(17,18)52(6,7)8)50(62-66(21,22)54(12,13)14)49(61-65(19,20)53(9,10)11)46(43-57-45(2)55)59-63(15,16)51(3,4)5/h24-25,27-28,30-31,33-34,36-37,39-40,46-47,49-50H,23,26,29,32,35,38,41-44H2,1-22H3/b25-24-,28-27-,31-30-,34-33-,37-36-,40-39-/t46-,47-,49-,50-/m1/s1
InChIKeyYEJYRGPFTNKGPC-AXIYIJMGSA-N
XLogP16.13
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.75
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 90215230) is [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate 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(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is YEJYRGPFTNKGPC-AXIYIJMGSA-N. The full InChI is InChI=1S/C54H102O8Si4/c1-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-48(56)58-44-47(60-64(17,18)52(6,7)8)50(62-66(21,22)54(12,13)14)49(61-65(19,20)53(9,10)11)46(43-57-45(2)55)59-63(15,16)51(3,4)5/h24-25,27-28,30-31,33-34,36-37,39-40,46-47,49-50H,23,26,29,32,35,38,41-44H2,1-22H3/b25-24-,28-27-,31-30-,34-33-,37-36-,40-39-/t46-,47-,49-,50-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 991.75 g/mol, XLogP of 16.13, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-6-acetyloxy-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]hexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 90215230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).