[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

C45H85O10P — CID 156969788

IUPAC[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H85O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-34-38-45(49)55-41(40-54-56(50,51)52)39-53-44(48)37-33-30-26-28-32-36-43(47)42(46)35-31-27-10-8-6-4-2/h14-15,27,31,41-43,46-47H,3-13,16-26,28-30,32-40H2,1-2H3,(H2,50,51,52)/b15-14-,31-27-/t41-,42-,43-/m1/s1
InChIKeyWHAVJYNIPWOTSX-VNUIZQAGSA-N
MW817.14 g/mol
LogP11.91
Rot. Bonds42

About [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156969788) has the molecular formula C45H85O10P and a molecular weight of 817.14 g/mol. Its IUPAC name is [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

Compound Name[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
PubChem CID156969788
Molecular FormulaC45H85O10P
Molecular Weight817.14 g/mol
Exact Mass816.59
IUPAC Name[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H85O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-34-38-45(49)55-41(40-54-56(50,51)52)39-53-44(48)37-33-30-26-28-32-36-43(47)42(46)35-31-27-10-8-6-4-2/h14-15,27,31,41-43,46-47H,3-13,16-26,28-30,32-40H2,1-2H3,(H2,50,51,52)/b15-14-,31-27-/t41-,42-,43-/m1/s1
InChIKeyWHAVJYNIPWOTSX-VNUIZQAGSA-N
XLogP11.91
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.14
LogP ≤ 511.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 156968542
[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 156970305
[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 156970514
[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156966556
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156966140
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156966349
[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 156969153
[(2R)-1-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
CID 156969776
[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 156966972
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 156975698
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 156976114
[(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
CID 156969892

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?
The IUPAC name of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156969788) is [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.
What is the SMILES notation for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?
The canonical SMILES for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?
The InChIKey is WHAVJYNIPWOTSX-VNUIZQAGSA-N. The full InChI is InChI=1S/C45H85O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-34-38-45(49)55-41(40-54-56(50,51)52)39-53-44(48)37-33-30-26-28-32-36-43(47)42(46)35-31-27-10-8-6-4-2/h14-15,27,31,41-43,46-47H,3-13,16-26,28-30,32-40H2,1-2H3,(H2,50,51,52)/b15-14-,31-27-/t41-,42-,43-/m1/s1.
What are the key properties of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?
[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 817.14 g/mol, XLogP of 11.91, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156969788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).