[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate

C28H51O5P — CID 175428247

IUPAC[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C28H51O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(26-33-34(29,30)31)32-25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H2,29,30,31)/t28-/m1/s1
InChIKeyFJEOTDBJERLZHO-MUUNZHRXSA-N
MW498.69 g/mol
LogP8.72
Rot. Bonds24

About [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate

[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate (PubChem CID 175428247) has the molecular formula C28H51O5P and a molecular weight of 498.69 g/mol. Its IUPAC name is [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
PubChem CID175428247
Molecular FormulaC28H51O5P
Molecular Weight498.69 g/mol
Exact Mass498.35
IUPAC Name[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C28H51O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(26-33-34(29,30)31)32-25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H2,29,30,31)/t28-/m1/s1
InChIKeyFJEOTDBJERLZHO-MUUNZHRXSA-N
XLogP8.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
4-phenylmethoxynonadecan-1-ol
CID 15735676
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
1-phenylmethoxydecan-1-ol
CID 152749890
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate (CID 175428247) is [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)O)OCc1ccccc1.
What is the InChIKey of [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate?
The InChIKey is FJEOTDBJERLZHO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H51O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(26-33-34(29,30)31)32-25-27-22-19-18-20-23-27/h18-20,22-23,28H,2-17,21,24-26H2,1H3,(H2,29,30,31)/t28-/m1/s1.
What are the key properties of [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate?
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate has a molecular weight of 498.69 g/mol, XLogP of 8.72, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate is sourced from PubChem (CID 175428247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).