[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate

C28H51O6P — CID 167334674

IUPAC[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC(C)C[C@@H](COP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C28H51O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32-26(2)23-28(25-34-35(29,30)31)33-24-27-20-17-16-18-21-27/h16-18,20-21,26,28H,3-15,19,22-25H2,1-2H3,(H2,29,30,31)/t26?,28-/m0/s1
InChIKeyAQSNVPATJNQPBR-RXBHZZDJSA-N
MW514.68 g/mol
LogP7.96
Rot. Bonds24

About [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate

[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate (PubChem CID 167334674) has the molecular formula C28H51O6P and a molecular weight of 514.68 g/mol. Its IUPAC name is [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
PubChem CID167334674
Molecular FormulaC28H51O6P
Molecular Weight514.68 g/mol
Exact Mass514.34
IUPAC Name[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC(C)C[C@@H](COP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C28H51O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32-26(2)23-28(25-34-35(29,30)31)33-24-27-20-17-16-18-21-27/h16-18,20-21,26,28H,3-15,19,22-25H2,1-2H3,(H2,29,30,31)/t26?,28-/m0/s1
InChIKeyAQSNVPATJNQPBR-RXBHZZDJSA-N
XLogP7.96
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate
CID 175428237
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552
[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene
CID 118885499
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate?
The IUPAC name of [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate (CID 167334674) is [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCOC(C)C[C@@H](COP(=O)(O)O)OCc1ccccc1.
What is the InChIKey of [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate?
The InChIKey is AQSNVPATJNQPBR-RXBHZZDJSA-N. The full InChI is InChI=1S/C28H51O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32-26(2)23-28(25-34-35(29,30)31)33-24-27-20-17-16-18-21-27/h16-18,20-21,26,28H,3-15,19,22-25H2,1-2H3,(H2,29,30,31)/t26?,28-/m0/s1.
What are the key properties of [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate?
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate has a molecular weight of 514.68 g/mol, XLogP of 7.96, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate is sourced from PubChem (CID 167334674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).