[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C25H40O6 — CID 157004977

IUPAC[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C25H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23(27)18-16-19-25(29)31-21-24(28)20-30-22(2)26/h7-8,10-11,13-15,17,23-24,27-28H,3-6,9,12,16,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-15+/t23-,24+/m1/s1
InChIKeyWYBVLDPBXQODIL-DZLYRWNNSA-N
MW436.59 g/mol
LogP4.57
Rot. Bonds18

About [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 157004977) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
PubChem CID157004977
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C25H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23(27)18-16-19-25(29)31-21-24(28)20-30-22(2)26/h7-8,10-11,13-15,17,23-24,27-28H,3-6,9,12,16,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-15+/t23-,24+/m1/s1
InChIKeyWYBVLDPBXQODIL-DZLYRWNNSA-N
XLogP4.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157002943
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003312
[(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003728
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157003496
[(2R)-3-acetyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005108
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007860
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007238
[(2S)-2-hydroxy-3-icosanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157004373
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157003170
[(2S)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157002755
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157005393
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157005600

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 157004977) is [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The canonical SMILES for [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@@H](O)COC(C)=O.
What is the InChIKey of [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
The InChIKey is WYBVLDPBXQODIL-DZLYRWNNSA-N. The full InChI is InChI=1S/C25H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23(27)18-16-19-25(29)31-21-24(28)20-30-22(2)26/h7-8,10-11,13-15,17,23-24,27-28H,3-6,9,12,16,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-15+/t23-,24+/m1/s1.
What are the key properties of [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?
[(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 436.59 g/mol, XLogP of 4.57, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157004977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).