[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate

C46H85NO6S — CID 135195743

IUPAC[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC(C)(C#N)SC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H85NO6S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)51-39-42(40-52-44(49)37-38-46(3,41-47)54-4)53-45(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42H,5-40H2,1-4H3/t42-,46?/m1/s1
InChIKeyMSJRPBOSXBRSJL-BKVZMYJLSA-N
MW780.25 g/mol
LogP13.93
Rot. Bonds41

About [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 135195743) has the molecular formula C46H85NO6S and a molecular weight of 780.25 g/mol. Its IUPAC name is [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID135195743
Molecular FormulaC46H85NO6S
Molecular Weight780.25 g/mol
Exact Mass779.61
IUPAC Name[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC(C)(C#N)SC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H85NO6S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)51-39-42(40-52-44(49)37-38-46(3,41-47)54-4)53-45(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42H,5-40H2,1-4H3/t42-,46?/m1/s1
InChIKeyMSJRPBOSXBRSJL-BKVZMYJLSA-N
XLogP13.93
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.25
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate (CID 135195743) is [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC(C)(C#N)SC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is MSJRPBOSXBRSJL-BKVZMYJLSA-N. The full InChI is InChI=1S/C46H85NO6S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)51-39-42(40-52-44(49)37-38-46(3,41-47)54-4)53-45(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42H,5-40H2,1-4H3/t42-,46?/m1/s1.
What are the key properties of [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 780.25 g/mol, XLogP of 13.93, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 135195743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).