hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C46H93O6P — CID 155649833

IUPAChentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CCO[C@@H]1CO
InChIInChI=1S/C46H93O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-51-53(48,49)52-45-41-43-50-46(45)44-47/h45-47H,2-44H2,1H3,(H,48,49)/t45?,46-/m1/s1
InChIKeyWCSQGLRERUOAOU-NTOMMRJQSA-N
MW773.22 g/mol
LogP15.50
Rot. Bonds44

About hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 155649833) has the molecular formula C46H93O6P and a molecular weight of 773.22 g/mol. Its IUPAC name is hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Namehentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID155649833
Molecular FormulaC46H93O6P
Molecular Weight773.22 g/mol
Exact Mass772.67
IUPAC Namehentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CCO[C@@H]1CO
InChIInChI=1S/C46H93O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-51-53(48,49)52-45-41-43-50-46(45)44-47/h45-47H,2-44H2,1H3,(H,48,49)/t45?,46-/m1/s1
InChIKeyWCSQGLRERUOAOU-NTOMMRJQSA-N
XLogP15.50
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.22
LogP ≤ 515.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl [(2R,3R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 130330647
[(2R,3R)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 118244710
6-aminohexyl [(2R)-2-(hydroperoxymethyl)oxolan-3-yl] hydrogen phosphate
CID 90078312
[(2S,3R)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 101369485
[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate
CID 54425811
cyclohexyl nonyl hydrogen phosphate
CID 163645473
1,3-dioxetan-2-yl pentyl hydrogen phosphate
CID 70128464
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol
CID 6453842
dioctyl hydrogen phosphate;zinc
CID 20743274

Frequently Asked Questions

What is the IUPAC name of hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 155649833) is hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CCO[C@@H]1CO.
What is the InChIKey of hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is WCSQGLRERUOAOU-NTOMMRJQSA-N. The full InChI is InChI=1S/C46H93O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-51-53(48,49)52-45-41-43-50-46(45)44-47/h45-47H,2-44H2,1H3,(H,48,49)/t45?,46-/m1/s1.
What are the key properties of hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 773.22 g/mol, XLogP of 15.50, 44 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 155649833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).