[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate

C56H108O6 — CID 131778253

IUPAC[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C56H108O6/c1-5-8-10-12-13-14-15-16-17-20-25-28-31-34-37-41-45-49-56(59)62-53(50-60-54(57)47-43-38-11-9-6-2)51-61-55(58)48-44-40-36-33-30-27-24-22-19-18-21-23-26-29-32-35-39-42-46-52(4)7-3/h52-53H,5-51H2,1-4H3/t52?,53-/m0/s1
InChIKeyZXSIAOFXQLNYDQ-FMZUJJTGSA-N
MW877.47 g/mol
LogP18.23
Rot. Bonds51

About [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate

[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate (PubChem CID 131778253) has the molecular formula C56H108O6 and a molecular weight of 877.47 g/mol. Its IUPAC name is [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
PubChem CID131778253
Molecular FormulaC56H108O6
Molecular Weight877.47 g/mol
Exact Mass876.81
IUPAC Name[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C56H108O6/c1-5-8-10-12-13-14-15-16-17-20-25-28-31-34-37-41-45-49-56(59)62-53(50-60-54(57)47-43-38-11-9-6-2)51-61-55(58)48-44-40-36-33-30-27-24-22-19-18-21-23-26-29-32-35-39-42-46-52(4)7-3/h52-53H,5-51H2,1-4H3/t52?,53-/m0/s1
InChIKeyZXSIAOFXQLNYDQ-FMZUJJTGSA-N
XLogP18.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.47
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897
[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813558

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate (CID 131778253) is [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate?
The InChIKey is ZXSIAOFXQLNYDQ-FMZUJJTGSA-N. The full InChI is InChI=1S/C56H108O6/c1-5-8-10-12-13-14-15-16-17-20-25-28-31-34-37-41-45-49-56(59)62-53(50-60-54(57)47-43-38-11-9-6-2)51-61-55(58)48-44-40-36-33-30-27-24-22-19-18-21-23-26-29-32-35-39-42-46-52(4)7-3/h52-53H,5-51H2,1-4H3/t52?,53-/m0/s1.
What are the key properties of [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate?
[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate has a molecular weight of 877.47 g/mol, XLogP of 18.23, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 131778253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).