[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C27H40O6 — CID 157005125

IUPAC[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILESCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C27H40O6/c1-3-4-5-6-13-16-19-25(29)20-17-14-11-9-7-8-10-12-15-18-21-27(31)33-23-26(30)22-32-24(2)28/h4-5,7-8,11-17,20,25-26,29-30H,3,6,9-10,18-19,21-23H2,1-2H3/b5-4-,8-7-,14-11-,15-12-,16-13-,20-17+/t25?,26-/m0/s1
InChIKeyXQPDOOPASJDOHU-VSCDHRDYSA-N
MW460.61 g/mol
LogP4.90
Rot. Bonds18

About [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157005125) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
PubChem CID157005125
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILESCC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(C)=O
InChIInChI=1S/C27H40O6/c1-3-4-5-6-13-16-19-25(29)20-17-14-11-9-7-8-10-12-15-18-21-27(31)33-23-26(30)22-32-24(2)28/h4-5,7-8,11-17,20,25-26,29-30H,3,6,9-10,18-19,21-23H2,1-2H3/b5-4-,8-7-,14-11-,15-12-,16-13-,20-17+/t25?,26-/m0/s1
InChIKeyXQPDOOPASJDOHU-VSCDHRDYSA-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)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157004297
[(2S)-3-docosanoyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157004917
[(2R)-3-decanoyloxy-2-hydroxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157002670
[(2S)-2-hydroxy-3-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157004505
[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157006790
[(2S)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157006995
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157007824
[(2S)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157008240
[(2S)-2-acetyloxy-3-hydroxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157005127
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 157003468
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157005744
[(2R)-3-acetyloxy-2-hydroxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157005144

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?
The IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157005125) is [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?
The canonical SMILES for [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(C)=O.
What is the InChIKey of [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?
The InChIKey is XQPDOOPASJDOHU-VSCDHRDYSA-N. The full InChI is InChI=1S/C27H40O6/c1-3-4-5-6-13-16-19-25(29)20-17-14-11-9-7-8-10-12-15-18-21-27(31)33-23-26(30)22-32-24(2)28/h4-5,7-8,11-17,20,25-26,29-30H,3,6,9-10,18-19,21-23H2,1-2H3/b5-4-,8-7-,14-11-,15-12-,16-13-,20-17+/t25?,26-/m0/s1.
What are the key properties of [(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?
[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-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)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157005125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).