[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C36H69O10P — CID 156970305

IUPAC[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)O
InChIInChI=1S/C36H69O10P/c1-4-6-7-8-15-20-25-33(37)34(38)26-21-16-13-18-23-28-36(40)46-32(30-45-47(41,42)43)29-44-35(39)27-22-17-12-10-9-11-14-19-24-31(3)5-2/h15,20,31-34,37-38H,4-14,16-19,21-30H2,1-3H3,(H2,41,42,43)/b20-15-/t31?,32-,33+,34+/m1/s1
InChIKeyBCOYRZFEXIDZAJ-SBUSZUJISA-N
MW692.91 g/mol
LogP8.48
Rot. Bonds33

About [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 156970305) has the molecular formula C36H69O10P and a molecular weight of 692.91 g/mol. Its IUPAC name is [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

Compound Name[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
PubChem CID156970305
Molecular FormulaC36H69O10P
Molecular Weight692.91 g/mol
Exact Mass692.46
IUPAC Name[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)O
InChIInChI=1S/C36H69O10P/c1-4-6-7-8-15-20-25-33(37)34(38)26-21-16-13-18-23-28-36(40)46-32(30-45-47(41,42)43)29-44-35(39)27-22-17-12-10-9-11-14-19-24-31(3)5-2/h15,20,31-34,37-38H,4-14,16-19,21-30H2,1-3H3,(H2,41,42,43)/b20-15-/t31?,32-,33+,34+/m1/s1
InChIKeyBCOYRZFEXIDZAJ-SBUSZUJISA-N
XLogP8.48
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 58.48
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] 18-methylicosanoate
CID 156970514
[(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-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
The IUPAC name of [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 156970305) is [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.
What is the SMILES notation for [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
The canonical SMILES for [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
The InChIKey is BCOYRZFEXIDZAJ-SBUSZUJISA-N. The full InChI is InChI=1S/C36H69O10P/c1-4-6-7-8-15-20-25-33(37)34(38)26-21-16-13-18-23-28-36(40)46-32(30-45-47(41,42)43)29-44-35(39)27-22-17-12-10-9-11-14-19-24-31(3)5-2/h15,20,31-34,37-38H,4-14,16-19,21-30H2,1-3H3,(H2,41,42,43)/b20-15-/t31?,32-,33+,34+/m1/s1.
What are the key properties of [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
[(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 692.91 g/mol, XLogP of 8.48, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(12-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 156970305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).