[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C35H63O9P — CID 156966394

IUPAC[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C35H63O9P/c1-3-5-7-9-11-12-13-14-16-20-24-28-34(37)42-30-33(31-43-45(39,40)41)44-35(38)29-25-21-17-19-23-27-32(36)26-22-18-15-10-8-6-4-2/h6,8,15,18,22,26,32-33,36H,3-5,7,9-14,16-17,19-21,23-25,27-31H2,1-2H3,(H2,39,40,41)/b8-6+,18-15+,26-22+/t32?,33-/m1/s1
InChIKeySTIQYDFLSAPTRF-ZIJONNQUSA-N
MW658.85 g/mol
LogP8.81
Rot. Bonds31

About [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 156966394) has the molecular formula C35H63O9P and a molecular weight of 658.85 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
PubChem CID156966394
Molecular FormulaC35H63O9P
Molecular Weight658.85 g/mol
Exact Mass658.42
IUPAC Name[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C35H63O9P/c1-3-5-7-9-11-12-13-14-16-20-24-28-34(37)42-30-33(31-43-45(39,40)41)44-35(38)29-25-21-17-19-23-27-32(36)26-22-18-15-10-8-6-4-2/h6,8,15,18,22,26,32-33,36H,3-5,7,9-14,16-17,19-21,23-25,27-31H2,1-2H3,(H2,39,40,41)/b8-6+,18-15+,26-22+/t32?,33-/m1/s1
InChIKeySTIQYDFLSAPTRF-ZIJONNQUSA-N
XLogP8.81
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 58.81
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969717
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156966372
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 156966382
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 156966695
[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969705
[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 156967568
[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
CID 156969701
[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 156968597
[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 156967728
[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156967099
[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970959
[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970756

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 156966394) is [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The InChIKey is STIQYDFLSAPTRF-ZIJONNQUSA-N. The full InChI is InChI=1S/C35H63O9P/c1-3-5-7-9-11-12-13-14-16-20-24-28-34(37)42-30-33(31-43-45(39,40)41)44-35(38)29-25-21-17-19-23-27-32(36)26-22-18-15-10-8-6-4-2/h6,8,15,18,22,26,32-33,36H,3-5,7,9-14,16-17,19-21,23-25,27-31H2,1-2H3,(H2,39,40,41)/b8-6+,18-15+,26-22+/t32?,33-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 658.85 g/mol, XLogP of 8.81, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 156966394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).