[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate

C43H87O7P — CID 52929647

IUPAC[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C43H87O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H2,45,46,47)/t42-/m1/s1
InChIKeyCURFQVPSGGTELP-HUESYALOSA-N
MW747.14 g/mol
LogP14.11
Rot. Bonds43

About [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate

[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate (PubChem CID 52929647) has the molecular formula C43H87O7P and a molecular weight of 747.14 g/mol. Its IUPAC name is [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
PubChem CID52929647
Molecular FormulaC43H87O7P
Molecular Weight747.14 g/mol
Exact Mass746.62
IUPAC Name[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C43H87O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H2,45,46,47)/t42-/m1/s1
InChIKeyCURFQVPSGGTELP-HUESYALOSA-N
XLogP14.11
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.14
LogP ≤ 514.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 52929611
[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate
CID 101268835
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 52929603
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 52929617
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
CID 138224232
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374
(1-hexanoyloxy-3-phosphonooxypropan-2-yl) heptanoate
CID 138213596

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate?
The IUPAC name of [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate (CID 52929647) is [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate?
The canonical SMILES for [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate?
The InChIKey is CURFQVPSGGTELP-HUESYALOSA-N. The full InChI is InChI=1S/C43H87O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H2,45,46,47)/t42-/m1/s1.
What are the key properties of [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate?
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate has a molecular weight of 747.14 g/mol, XLogP of 14.11, 43 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate is sourced from PubChem (CID 52929647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).