[(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate

C31H58O6S — CID 59521903

IUPAC[(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C31H58O6S/c1-3-4-5-6-7-8-11-15-18-21-24-31(35)37-29(26-32)27-36-30(34)23-20-17-14-12-9-10-13-16-19-22-25-38-28(2)33/h29,32H,3-27H2,1-2H3/t29-/m1/s1
InChIKeyMKVBRRYVQJXFPN-GDLZYMKVSA-N
MW558.87 g/mol
LogP8.32
Rot. Bonds28

About [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate

[(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate (PubChem CID 59521903) has the molecular formula C31H58O6S and a molecular weight of 558.87 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate
PubChem CID59521903
Molecular FormulaC31H58O6S
Molecular Weight558.87 g/mol
Exact Mass558.40
IUPAC Name[(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C31H58O6S/c1-3-4-5-6-7-8-11-15-18-21-24-31(35)37-29(26-32)27-36-30(34)23-20-17-14-12-9-10-13-16-19-22-25-38-28(2)33/h29,32H,3-27H2,1-2H3/t29-/m1/s1
InChIKeyMKVBRRYVQJXFPN-GDLZYMKVSA-N
XLogP8.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.87
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate?
The IUPAC name of [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate (CID 59521903) is [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate.
What is the SMILES notation for [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate?
The canonical SMILES for [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate is CCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCSC(C)=O.
What is the InChIKey of [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate?
The InChIKey is MKVBRRYVQJXFPN-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H58O6S/c1-3-4-5-6-7-8-11-15-18-21-24-31(35)37-29(26-32)27-36-30(34)23-20-17-14-12-9-10-13-16-19-22-25-38-28(2)33/h29,32H,3-27H2,1-2H3/t29-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate?
[(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate has a molecular weight of 558.87 g/mol, XLogP of 8.32, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2-tridecanoyloxypropyl] 13-acetylsulfanyltridecanoate is sourced from PubChem (CID 59521903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).