[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate

C47H93O8P — CID 131822557

IUPAC[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C47H93O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-41-47(49)55-45(43-54-56(50,51)52)42-53-46(48)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-44(2)3/h44-45H,4-43H2,1-3H3,(H2,50,51,52)/t45-/m1/s1
InChIKeyRTWATAGVSPFMHJ-WBVITSLISA-N
MW817.23 g/mol
LogP15.05
Rot. Bonds45

About [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate

[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate (PubChem CID 131822557) has the molecular formula C47H93O8P and a molecular weight of 817.23 g/mol. Its IUPAC name is [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
PubChem CID131822557
Molecular FormulaC47H93O8P
Molecular Weight817.23 g/mol
Exact Mass816.66
IUPAC Name[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChIInChI=1S/C47H93O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-41-47(49)55-45(43-54-56(50,51)52)42-53-46(48)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-44(2)3/h44-45H,4-43H2,1-3H3,(H2,50,51,52)/t45-/m1/s1
InChIKeyRTWATAGVSPFMHJ-WBVITSLISA-N
XLogP15.05
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.23
LogP ≤ 515.05
H-Bond Donors ≤ 52
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)-2-octadecanoyloxy-3-phosphonooxypropyl] 20-methylhenicosanoate
CID 131822553
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] 22-methyltricosanoate
CID 131822582
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 17-methyloctadecanoate
CID 131822348
[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] icosanoate
CID 131822297
[(2R)-1-(17-methyloctadecanoyloxy)-3-phosphonooxypropan-2-yl] henicosanoate
CID 131822477
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
CID 71737821
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 75962409
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 131821861
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
CID 155801611
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
CID 134783924

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate?
The IUPAC name of [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate (CID 131822557) is [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate?
The canonical SMILES for [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate?
The InChIKey is RTWATAGVSPFMHJ-WBVITSLISA-N. The full InChI is InChI=1S/C47H93O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-41-47(49)55-45(43-54-56(50,51)52)42-53-46(48)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-44(2)3/h44-45H,4-43H2,1-3H3,(H2,50,51,52)/t45-/m1/s1.
What are the key properties of [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate?
[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate has a molecular weight of 817.23 g/mol, XLogP of 15.05, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] docosanoate is sourced from PubChem (CID 131822557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).