[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate

C42H81O10P — CID 156970514

IUPAC[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C42H81O10P/c1-4-6-7-8-21-26-31-39(43)40(44)32-27-22-19-24-28-33-41(45)50-35-38(36-51-53(47,48)49)52-42(46)34-29-23-18-16-14-12-10-9-11-13-15-17-20-25-30-37(3)5-2/h21,26,37-40,43-44H,4-20,22-25,27-36H2,1-3H3,(H2,47,48,49)/b26-21-/t37?,38-,39-,40-/m1/s1
InChIKeyFDMHHSDZSATEHL-SQRABUCKSA-N
MW777.07 g/mol
LogP10.82
Rot. Bonds39

About [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate (PubChem CID 156970514) has the molecular formula C42H81O10P and a molecular weight of 777.07 g/mol. Its IUPAC name is [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
PubChem CID156970514
Molecular FormulaC42H81O10P
Molecular Weight777.07 g/mol
Exact Mass776.56
IUPAC Name[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C42H81O10P/c1-4-6-7-8-21-26-31-39(43)40(44)32-27-22-19-24-28-33-41(45)50-35-38(36-51-53(47,48)49)52-42(46)34-29-23-18-16-14-12-10-9-11-13-15-17-20-25-30-37(3)5-2/h21,26,37-40,43-44H,4-20,22-25,27-36H2,1-3H3,(H2,47,48,49)/b26-21-/t37?,38-,39-,40-/m1/s1
InChIKeyFDMHHSDZSATEHL-SQRABUCKSA-N
XLogP10.82
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 510.82
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'}

Analyze [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate with MolForge

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Related Compounds

[(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] (Z)-tetracos-15-enoate
CID 156969788
[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate
CID 156978075
[(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-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-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
CID 156971745
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 156975698

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate?
The IUPAC name of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate (CID 156970514) is [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate.
What is the SMILES notation for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate?
The canonical SMILES for [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate is CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate?
The InChIKey is FDMHHSDZSATEHL-SQRABUCKSA-N. The full InChI is InChI=1S/C42H81O10P/c1-4-6-7-8-21-26-31-39(43)40(44)32-27-22-19-24-28-33-41(45)50-35-38(36-51-53(47,48)49)52-42(46)34-29-23-18-16-14-12-10-9-11-13-15-17-20-25-30-37(3)5-2/h21,26,37-40,43-44H,4-20,22-25,27-36H2,1-3H3,(H2,47,48,49)/b26-21-/t37?,38-,39-,40-/m1/s1.
What are the key properties of [(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate?
[(2R)-1-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate has a molecular weight of 777.07 g/mol, XLogP of 10.82, 39 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] 18-methylicosanoate is sourced from PubChem (CID 156970514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).