O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate

C59H114O5S — CID 87967448

IUPACO-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCC)C(=S)OCC(O)CO
InChIInChI=1S/C59H114O5S/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-59(58(65)64-54-55(61)53-60,56(62)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)57(63)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h55,60-61H,4-54H2,1-3H3
InChIKeyPWWNSANBAKHZJM-UHFFFAOYSA-N
MW935.62 g/mol
LogP18.98
Rot. Bonds55

About O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate

O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate (PubChem CID 87967448) has the molecular formula C59H114O5S and a molecular weight of 935.62 g/mol. Its IUPAC name is O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate.

Molecular Properties

Compound NameO-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate
PubChem CID87967448
Molecular FormulaC59H114O5S
Molecular Weight935.62 g/mol
Exact Mass934.84
IUPAC NameO-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCC)C(=S)OCC(O)CO
InChIInChI=1S/C59H114O5S/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-59(58(65)64-54-55(61)53-60,56(62)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)57(63)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h55,60-61H,4-54H2,1-3H3
InChIKeyPWWNSANBAKHZJM-UHFFFAOYSA-N
XLogP18.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.62
LogP ≤ 518.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate?
The IUPAC name of O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate (CID 87967448) is O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate.
What is the SMILES notation for O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate?
The canonical SMILES for O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate is CCCCCCCCCCCCCCCCCCCCCCC(C(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCC)C(=S)OCC(O)CO.
What is the InChIKey of O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate?
The InChIKey is PWWNSANBAKHZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H114O5S/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-59(58(65)64-54-55(61)53-60,56(62)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)57(63)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h55,60-61H,4-54H2,1-3H3.
What are the key properties of O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate?
O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate has a molecular weight of 935.62 g/mol, XLogP of 18.98, 55 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3-dihydroxypropyl) 2,2-di(hexadecanoyl)tetracosanethioate is sourced from PubChem (CID 87967448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).