[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate

C23H47O8P — CID 101268835

IUPAC[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COCCO)COP(=O)(O)O
InChIInChI=1S/C23H47O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(25)31-22(20-29-19-18-24)21-30-32(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/t22-/m0/s1
InChIKeyPXYRIWWJYQJOOT-QFIPXVFZSA-N
MW482.60 g/mol
LogP5.28
Rot. Bonds24

About [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate

[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate (PubChem CID 101268835) has the molecular formula C23H47O8P and a molecular weight of 482.60 g/mol. Its IUPAC name is [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate
PubChem CID101268835
Molecular FormulaC23H47O8P
Molecular Weight482.60 g/mol
Exact Mass482.30
IUPAC Name[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COCCO)COP(=O)(O)O
InChIInChI=1S/C23H47O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(25)31-22(20-29-19-18-24)21-30-32(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/t22-/m0/s1
InChIKeyPXYRIWWJYQJOOT-QFIPXVFZSA-N
XLogP5.28
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(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
(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138128711
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
CID 133021328
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate?
The IUPAC name of [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate (CID 101268835) is [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COCCO)COP(=O)(O)O.
What is the InChIKey of [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate?
The InChIKey is PXYRIWWJYQJOOT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H47O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(25)31-22(20-29-19-18-24)21-30-32(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/t22-/m0/s1.
What are the key properties of [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate?
[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate has a molecular weight of 482.60 g/mol, XLogP of 5.28, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate is sourced from PubChem (CID 101268835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).