[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate

C21H43O7P — CID 66572937

IUPAC[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC)OC
InChIInChI=1S/C21H43O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25-2)26-3/h20,22H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyZUXNULJAEQOROY-HXUWFJFHSA-N
MW438.54 g/mol
LogP5.79
Rot. Bonds21

About [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate

[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate (PubChem CID 66572937) has the molecular formula C21H43O7P and a molecular weight of 438.54 g/mol. Its IUPAC name is [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate
PubChem CID66572937
Molecular FormulaC21H43O7P
Molecular Weight438.54 g/mol
Exact Mass438.27
IUPAC Name[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC)OC
InChIInChI=1S/C21H43O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25-2)26-3/h20,22H,4-19H2,1-3H3/t20-/m1/s1
InChIKeyZUXNULJAEQOROY-HXUWFJFHSA-N
XLogP5.79
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate (CID 66572937) is [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC)OC.
What is the InChIKey of [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate?
The InChIKey is ZUXNULJAEQOROY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H43O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25-2)26-3/h20,22H,4-19H2,1-3H3/t20-/m1/s1.
What are the key properties of [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate?
[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate has a molecular weight of 438.54 g/mol, XLogP of 5.79, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 66572937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).