[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate

C61H110O10 — CID 11423249

IUPAC[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C1OC(=O)C(OC(=O)CCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C61H110O10/c1-5-9-13-17-21-25-29-33-36-40-44-48-54(62)67-52-53(68-55(63)49-45-41-37-34-30-26-22-18-14-10-6-2)58-59(69-56(64)50-46-42-38-32-28-24-20-16-12-8-4)60(61(66)71-58)70-57(65)51-47-43-39-35-31-27-23-19-15-11-7-3/h53,58H,5-52H2,1-4H3
InChIKeyCFSJDKNOEGPOKN-UHFFFAOYSA-N
MW1003.54 g/mol
LogP18.08
Rot. Bonds53

About [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate

[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate (PubChem CID 11423249) has the molecular formula C61H110O10 and a molecular weight of 1003.54 g/mol. Its IUPAC name is [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate.

Molecular Properties

Compound Name[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
PubChem CID11423249
Molecular FormulaC61H110O10
Molecular Weight1003.54 g/mol
Exact Mass1002.81
IUPAC Name[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C1OC(=O)C(OC(=O)CCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C61H110O10/c1-5-9-13-17-21-25-29-33-36-40-44-48-54(62)67-52-53(68-55(63)49-45-41-37-34-30-26-22-18-14-10-6-2)58-59(69-56(64)50-46-42-38-32-28-24-20-16-12-8-4)60(61(66)71-58)70-57(65)51-47-43-39-35-31-27-23-19-15-11-7-3/h53,58H,5-52H2,1-4H3
InChIKeyCFSJDKNOEGPOKN-UHFFFAOYSA-N
XLogP18.08
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.54
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
[(2S)-2-acetyloxy-2-[(2R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 118268489
[(2R)-2-[(2R)-3,4-bis(2-hexyldecanoyloxy)-5-oxo-2H-furan-2-yl]-2-(2-hexyldecanoyloxy)ethyl] 2-hexyldecanoate
CID 56845907
[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
CID 54516652
[(2R)-4-hydroxy-2-[(1S)-2-hydroxy-1-phosphonooxyethyl]-5-oxo-2H-furan-3-yl] hexadecanoate
CID 67505930
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
CID 102280897
[(2S)-2-acetyloxy-2-[(2R)-3,4-diacetyloxy-5-oxo-2H-furan-2-yl]ethyl] acetate
CID 15825769
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
[(2R)-2-decanoyloxy-3-octadecanoyloxypropyl] henicosanoate
CID 131772227

Frequently Asked Questions

What is the IUPAC name of [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate?
The IUPAC name of [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate (CID 11423249) is [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate.
What is the SMILES notation for [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate?
The canonical SMILES for [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C1OC(=O)C(OC(=O)CCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate?
The InChIKey is CFSJDKNOEGPOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H110O10/c1-5-9-13-17-21-25-29-33-36-40-44-48-54(62)67-52-53(68-55(63)49-45-41-37-34-30-26-22-18-14-10-6-2)58-59(69-56(64)50-46-42-38-32-28-24-20-16-12-8-4)60(61(66)71-58)70-57(65)51-47-43-39-35-31-27-23-19-15-11-7-3/h53,58H,5-52H2,1-4H3.
What are the key properties of [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate?
[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate has a molecular weight of 1003.54 g/mol, XLogP of 18.08, 53 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate is sourced from PubChem (CID 11423249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).