[(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate

C23H43O10P — CID 156969892

IUPAC[(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O
InChIInChI=1S/C23H43O10P/c1-3-4-5-6-8-11-14-21(25)22(26)15-12-9-7-10-13-16-23(27)31-17-20(33-19(2)24)18-32-34(28,29)30/h8,11,20-22,25-26H,3-7,9-10,12-18H2,1-2H3,(H2,28,29,30)/b11-8-/t20-,21-,22-/m1/s1
InChIKeyBDFANEGPWWJODJ-KSULQQROSA-N
MW510.56 g/mol
LogP3.55
Rot. Bonds21

About [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate

[(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 156969892) has the molecular formula C23H43O10P and a molecular weight of 510.56 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
PubChem CID156969892
Molecular FormulaC23H43O10P
Molecular Weight510.56 g/mol
Exact Mass510.26
IUPAC Name[(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O
InChIInChI=1S/C23H43O10P/c1-3-4-5-6-8-11-14-21(25)22(26)15-12-9-7-10-13-16-23(27)31-17-20(33-19(2)24)18-32-34(28,29)30/h8,11,20-22,25-26H,3-7,9-10,12-18H2,1-2H3,(H2,28,29,30)/b11-8-/t20-,21-,22-/m1/s1
InChIKeyBDFANEGPWWJODJ-KSULQQROSA-N
XLogP3.55
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.55
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] (Z)-tetracos-15-enoate
CID 156969788
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
The IUPAC name of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate (CID 156969892) is [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
The canonical SMILES for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
The InChIKey is BDFANEGPWWJODJ-KSULQQROSA-N. The full InChI is InChI=1S/C23H43O10P/c1-3-4-5-6-8-11-14-21(25)22(26)15-12-9-7-10-13-16-23(27)31-17-20(33-19(2)24)18-32-34(28,29)30/h8,11,20-22,25-26H,3-7,9-10,12-18H2,1-2H3,(H2,28,29,30)/b11-8-/t20-,21-,22-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate?
[(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 510.56 g/mol, XLogP of 3.55, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 156969892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).