[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate

C45H82O7 — CID 157004838

IUPAC[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H82O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-44(49)51-40-41(39-46)52-45(50)38-34-36-43(48)42(47)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,24,26,30,32,41-43,46-48H,3-11,13,15-23,25,27-29,31,33-40H2,1-2H3/b14-12-,26-24-,32-30-/t41-,42?,43?/m0/s1
InChIKeyLQGBPQCOHOIKPD-RCTSDVGZSA-N
MW735.14 g/mol
LogP11.57
Rot. Bonds39

About [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate

[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate (PubChem CID 157004838) has the molecular formula C45H82O7 and a molecular weight of 735.14 g/mol. Its IUPAC name is [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
PubChem CID157004838
Molecular FormulaC45H82O7
Molecular Weight735.14 g/mol
Exact Mass734.61
IUPAC Name[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H82O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-44(49)51-40-41(39-46)52-45(50)38-34-36-43(48)42(47)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,24,26,30,32,41-43,46-48H,3-11,13,15-23,25,27-29,31,33-40H2,1-2H3/b14-12-,26-24-,32-30-/t41-,42?,43?/m0/s1
InChIKeyLQGBPQCOHOIKPD-RCTSDVGZSA-N
XLogP11.57
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.14
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157003036
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157005278
[(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
[(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-[(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-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
CID 157004486
[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate
CID 157007978
[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
CID 157005695
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
[(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate
CID 53478563
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] icosa-11,14-dienoate
CID 163016599

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate?
The IUPAC name of [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate (CID 157004838) is [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate.
What is the SMILES notation for [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate?
The canonical SMILES for [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate?
The InChIKey is LQGBPQCOHOIKPD-RCTSDVGZSA-N. The full InChI is InChI=1S/C45H82O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-44(49)51-40-41(39-46)52-45(50)38-34-36-43(48)42(47)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,24,26,30,32,41-43,46-48H,3-11,13,15-23,25,27-29,31,33-40H2,1-2H3/b14-12-,26-24-,32-30-/t41-,42?,43?/m0/s1.
What are the key properties of [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate?
[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate has a molecular weight of 735.14 g/mol, XLogP of 11.57, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate is sourced from PubChem (CID 157004838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).