dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate

C58H79O6P — CID 176910552

IUPACdibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C58H79O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-47-60-49-56(61-48-51-37-26-21-27-38-51)50-62-65(59,63-57(52-39-28-22-29-40-52)53-41-30-23-31-42-53)64-58(54-43-32-24-33-44-54)55-45-34-25-35-46-55/h21-35,37-46,56-58H,2-20,36,47-50H2,1H3/t56-/m1/s1
InChIKeyMNRGCEWIGTXNEP-LXXIDKMWSA-N
MW903.24 g/mol
LogP17.15
Rot. Bonds37

About dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate

dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate (PubChem CID 176910552) has the molecular formula C58H79O6P and a molecular weight of 903.24 g/mol. Its IUPAC name is dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate.

Molecular Properties

Compound Namedibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
PubChem CID176910552
Molecular FormulaC58H79O6P
Molecular Weight903.24 g/mol
Exact Mass902.56
IUPAC Namedibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C58H79O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-47-60-49-56(61-48-51-37-26-21-27-38-51)50-62-65(59,63-57(52-39-28-22-29-40-52)53-41-30-23-31-42-53)64-58(54-43-32-24-33-44-54)55-45-34-25-35-46-55/h21-35,37-46,56-58H,2-20,36,47-50H2,1H3/t56-/m1/s1
InChIKeyMNRGCEWIGTXNEP-LXXIDKMWSA-N
XLogP17.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.24
LogP ≤ 517.15
H-Bond Donors ≤ 50
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

benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
CID 129410197
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate
CID 175428237
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293

Frequently Asked Questions

What is the IUPAC name of dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate?
The IUPAC name of dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate (CID 176910552) is dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate.
What is the SMILES notation for dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate?
The canonical SMILES for dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate is CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate?
The InChIKey is MNRGCEWIGTXNEP-LXXIDKMWSA-N. The full InChI is InChI=1S/C58H79O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-47-60-49-56(61-48-51-37-26-21-27-38-51)50-62-65(59,63-57(52-39-28-22-29-40-52)53-41-30-23-31-42-53)64-58(54-43-32-24-33-44-54)55-45-34-25-35-46-55/h21-35,37-46,56-58H,2-20,36,47-50H2,1H3/t56-/m1/s1.
What are the key properties of dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate?
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate has a molecular weight of 903.24 g/mol, XLogP of 17.15, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate is sourced from PubChem (CID 176910552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).