[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate

C46H89O10P — CID 134724804

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h4,43-44,47-48H,2-3,5-42H2,1H3,(H,51,52)/t43-,44+/m0/s1
InChIKeyCQGURJRLDHSZPK-JCGOJSMZSA-N
MW833.18 g/mol
LogP12.79
Rot. Bonds46

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate (PubChem CID 134724804) has the molecular formula C46H89O10P and a molecular weight of 833.18 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate
PubChem CID134724804
Molecular FormulaC46H89O10P
Molecular Weight833.18 g/mol
Exact Mass832.62
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate
SMILESC=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h4,43-44,47-48H,2-3,5-42H2,1H3,(H,51,52)/t43-,44+/m0/s1
InChIKeyCQGURJRLDHSZPK-JCGOJSMZSA-N
XLogP12.79
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.18
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodec-11-enoyloxypropyl] hexadecanoate
CID 139592943
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] octadec-17-enoate
CID 134718442
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134745394
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] pentadecanoate
CID 134768738
[(2R)-1-decanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134754165
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] (E)-tetracos-15-enoate
CID 134719978
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-docos-11-enoate
CID 52926996
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (E)-octadec-9-enoate
CID 134753615
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 52926734
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138263759
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (E)-docos-13-enoate
CID 134725908
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-6-enoyl]oxypropan-2-yl] henicosanoate
CID 134737913

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate (CID 134724804) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate is C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate?
The InChIKey is CQGURJRLDHSZPK-JCGOJSMZSA-N. The full InChI is InChI=1S/C46H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h4,43-44,47-48H,2-3,5-42H2,1H3,(H,51,52)/t43-,44+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate has a molecular weight of 833.18 g/mol, XLogP of 12.79, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 134724804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).