[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate

C58H112O6 — CID 131812677

IUPAC[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C58H112O6/c1-5-8-10-12-14-16-18-20-21-27-31-35-39-43-47-51-58(61)64-55(52-62-56(59)49-45-41-37-33-29-24-19-17-15-13-11-9-6-2)53-63-57(60)50-46-42-38-34-30-26-23-22-25-28-32-36-40-44-48-54(4)7-3/h54-55H,5-53H2,1-4H3/t54?,55-/m0/s1
InChIKeyRVNJBIIDPHHYPE-OIHVTOTMSA-N
MW905.53 g/mol
LogP19.02
Rot. Bonds53

About [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate

[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate (PubChem CID 131812677) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate
PubChem CID131812677
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C58H112O6/c1-5-8-10-12-14-16-18-20-21-27-31-35-39-43-47-51-58(61)64-55(52-62-56(59)49-45-41-37-33-29-24-19-17-15-13-11-9-6-2)53-63-57(60)50-46-42-38-34-30-26-23-22-25-28-32-36-40-44-48-54(4)7-3/h54-55H,5-53H2,1-4H3/t54?,55-/m0/s1
InChIKeyRVNJBIIDPHHYPE-OIHVTOTMSA-N
XLogP19.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 519.02
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)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate?
The IUPAC name of [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate (CID 131812677) is [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate?
The canonical SMILES for [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate?
The InChIKey is RVNJBIIDPHHYPE-OIHVTOTMSA-N. The full InChI is InChI=1S/C58H112O6/c1-5-8-10-12-14-16-18-20-21-27-31-35-39-43-47-51-58(61)64-55(52-62-56(59)49-45-41-37-33-29-24-19-17-15-13-11-9-6-2)53-63-57(60)50-46-42-38-34-30-26-23-22-25-28-32-36-40-44-48-54(4)7-3/h54-55H,5-53H2,1-4H3/t54?,55-/m0/s1.
What are the key properties of [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate?
[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate has a molecular weight of 905.53 g/mol, XLogP of 19.02, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 18-methylicosanoate is sourced from PubChem (CID 131812677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).