[(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid

C22H45O8P — CID 101486994

IUPAC[(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)C[C@@H](O)CO
InChIInChI=1S/C22H45O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)18-30-31(27,28)19-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyXUHZXDNNEHPIHX-LEWJYISDSA-N
MW468.57 g/mol
LogP3.93
Rot. Bonds22

About [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid

[(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid (PubChem CID 101486994) has the molecular formula C22H45O8P and a molecular weight of 468.57 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid
PubChem CID101486994
Molecular FormulaC22H45O8P
Molecular Weight468.57 g/mol
Exact Mass468.29
IUPAC Name[(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)C[C@@H](O)CO
InChIInChI=1S/C22H45O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)18-30-31(27,28)19-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyXUHZXDNNEHPIHX-LEWJYISDSA-N
XLogP3.93
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.93
H-Bond Donors ≤ 54
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

[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol
CID 174684691
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
CID 138147046

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid?
The IUPAC name of [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid (CID 101486994) is [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)C[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid?
The InChIKey is XUHZXDNNEHPIHX-LEWJYISDSA-N. The full InChI is InChI=1S/C22H45O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)18-30-31(27,28)19-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid?
[(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid has a molecular weight of 468.57 g/mol, XLogP of 3.93, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl]-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]phosphinic acid is sourced from PubChem (CID 101486994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).