[(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C27H40O6 — CID 157005127

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
SMILESCC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(C)=O
InChIInChI=1S/C27H40O6/c1-3-4-16-19-25(30)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-27(31)32-23-26(22-28)33-24(2)29/h4,6-9,12-17,20,25-26,28,30H,3,5,10-11,18-19,21-23H2,1-2H3/b8-6-,9-7-,14-12+,15-13-,16-4-,20-17+/t25?,26-/m0/s1
InChIKeyYSTWYBUPOWBVDB-BPDMDSAASA-N
MW460.61 g/mol
LogP4.90
Rot. Bonds18

About [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 157005127) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
PubChem CID157005127
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
SMILESCC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(C)=O
InChIInChI=1S/C27H40O6/c1-3-4-16-19-25(30)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-27(31)32-23-26(22-28)33-24(2)29/h4,6-9,12-17,20,25-26,28,30H,3,5,10-11,18-19,21-23H2,1-2H3/b8-6-,9-7-,14-12+,15-13-,16-4-,20-17+/t25?,26-/m0/s1
InChIKeyYSTWYBUPOWBVDB-BPDMDSAASA-N
XLogP4.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157004294
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157007201
[(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157008650
[(2S)-3-hydroxy-2-(15-methylhexadecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157007612
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157006576
[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157005125
[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157005539
[(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate
CID 157006365
[(2S)-1-hydroxy-3-(18-methylicosanoyloxy)propan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157006157
[(2R)-2-acetyloxy-3-phosphonooxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 156969920
[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 157006752
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;ethanol
CID 174866283

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 157005127) is [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?
The InChIKey is YSTWYBUPOWBVDB-BPDMDSAASA-N. The full InChI is InChI=1S/C27H40O6/c1-3-4-16-19-25(30)20-17-14-12-10-8-6-5-7-9-11-13-15-18-21-27(31)32-23-26(22-28)33-24(2)29/h4,6-9,12-17,20,25-26,28,30H,3,5,10-11,18-19,21-23H2,1-2H3/b8-6-,9-7-,14-12+,15-13-,16-4-,20-17+/t25?,26-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?
[(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 460.61 g/mol, XLogP of 4.90, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 157005127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).