[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate

C51H100O4S — CID 99656182

IUPAC[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H100O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-56-48-49(55-51(53)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-54-50(52)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1
InChIKeyLBYRBFXRFRZTFT-ANFMRNGASA-N
MW809.42 g/mol
LogP17.62
Rot. Bonds48

About [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate (PubChem CID 99656182) has the molecular formula C51H100O4S and a molecular weight of 809.42 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
PubChem CID99656182
Molecular FormulaC51H100O4S
Molecular Weight809.42 g/mol
Exact Mass808.73
IUPAC Name[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H100O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-56-48-49(55-51(53)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-54-50(52)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1
InChIKeyLBYRBFXRFRZTFT-ANFMRNGASA-N
XLogP17.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.42
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
CID 10371612
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate (CID 99656182) is [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate is CCCCCCCCCCCCCCCCSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate?
The InChIKey is LBYRBFXRFRZTFT-ANFMRNGASA-N. The full InChI is InChI=1S/C51H100O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-56-48-49(55-51(53)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-54-50(52)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate?
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate has a molecular weight of 809.42 g/mol, XLogP of 17.62, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate is sourced from PubChem (CID 99656182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).