[(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C25H40O7 — CID 157005107

IUPAC[(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
SMILESCCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](CO)OC(C)=O
InChIInChI=1S/C25H40O7/c1-3-4-10-14-22(28)15-11-8-6-5-7-9-12-16-23(29)17-13-18-25(30)31-20-24(19-26)32-21(2)27/h6-9,11-12,15-16,22-24,26,28-29H,3-5,10,13-14,17-20H2,1-2H3/b8-6-,9-7-,15-11+,16-12+/t22-,23-,24-/m0/s1
InChIKeyZLROPUHMZPJGGI-FGWOOYDVSA-N
MW452.59 g/mol
LogP3.54
Rot. Bonds18

About [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157005107) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
PubChem CID157005107
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name[(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
SMILESCCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](CO)OC(C)=O
InChIInChI=1S/C25H40O7/c1-3-4-10-14-22(28)15-11-8-6-5-7-9-12-16-23(29)17-13-18-25(30)31-20-24(19-26)32-21(2)27/h6-9,11-12,15-16,22-24,26,28-29H,3-5,10,13-14,17-20H2,1-2H3/b8-6-,9-7-,15-11+,16-12+/t22-,23-,24-/m0/s1
InChIKeyZLROPUHMZPJGGI-FGWOOYDVSA-N
XLogP3.54
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-decanoyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157002657
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157006769
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007185
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007184
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157005346
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157005302
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157004262
[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 157004559
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157004327
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007237
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007858
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007859

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The IUPAC name of [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157005107) is [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The canonical SMILES for [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](CO)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
The InChIKey is ZLROPUHMZPJGGI-FGWOOYDVSA-N. The full InChI is InChI=1S/C25H40O7/c1-3-4-10-14-22(28)15-11-8-6-5-7-9-12-16-23(29)17-13-18-25(30)31-20-24(19-26)32-21(2)27/h6-9,11-12,15-16,22-24,26,28-29H,3-5,10,13-14,17-20H2,1-2H3/b8-6-,9-7-,15-11+,16-12+/t22-,23-,24-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?
[(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 452.59 g/mol, XLogP of 3.54, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157005107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).