[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C25H40O7 — CID 157005110

IUPAC[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(C)=O
InChIInChI=1S/C25H40O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-23(28)24(29)17-15-18-25(30)32-22(19-26)20-31-21(2)27/h4-5,7-8,10-11,13-14,22-24,26,28-29H,3,6,9,12,15-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t22-,23+,24+/m0/s1
InChIKeyQTKUDLAHLVEPAY-SRUROYFXSA-N
MW452.59 g/mol
LogP3.54
Rot. Bonds18

About [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 157005110) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

Compound Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
PubChem CID157005110
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(C)=O
InChIInChI=1S/C25H40O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-23(28)24(29)17-15-18-25(30)32-22(19-26)20-31-21(2)27/h4-5,7-8,10-11,13-14,22-24,26,28-29H,3,6,9,12,15-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t22-,23+,24+/m0/s1
InChIKeyQTKUDLAHLVEPAY-SRUROYFXSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 157003862
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 157004486
[(2S)-1-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-hydroxypropan-2-yl] docosanoate
CID 157004903
[(2S)-1-hydroxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 157008225
[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
CID 157004838
[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005879
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005462
[3-hydroxy-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 86296554
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
CID 157005098
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 156970013
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 156973437
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157005278

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?
The IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 157005110) is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.
What is the SMILES notation for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?
The canonical SMILES for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(C)=O.
What is the InChIKey of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?
The InChIKey is QTKUDLAHLVEPAY-SRUROYFXSA-N. The full InChI is InChI=1S/C25H40O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-23(28)24(29)17-15-18-25(30)32-22(19-26)20-31-21(2)27/h4-5,7-8,10-11,13-14,22-24,26,28-29H,3,6,9,12,15-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t22-,23+,24+/m0/s1.
What are the key properties of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-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)-1-acetyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157005110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).