[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate

C60H110O9 — CID 54516652

IUPAC[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)C(=O)C1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(61)66-52-53(67-55(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-59(57(64)60(65)69-58)68-56(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h53,58-59H,4-52H2,1-3H3/t53-,58+,59?/m0/s1
InChIKeyYMWUOEQNVYAERC-JDPKUBLASA-N
MW975.53 g/mol
LogP17.63
Rot. Bonds53

About [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate

[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate (PubChem CID 54516652) has the molecular formula C60H110O9 and a molecular weight of 975.53 g/mol. Its IUPAC name is [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate.

Molecular Properties

Compound Name[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
PubChem CID54516652
Molecular FormulaC60H110O9
Molecular Weight975.53 g/mol
Exact Mass974.81
IUPAC Name[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)C(=O)C1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(61)66-52-53(67-55(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-59(57(64)60(65)69-58)68-56(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h53,58-59H,4-52H2,1-3H3/t53-,58+,59?/m0/s1
InChIKeyYMWUOEQNVYAERC-JDPKUBLASA-N
XLogP17.63
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds53
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.53
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate with MolForge

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Related Compounds

[(2R)-2-[(1S)-2-hydroxy-1-tetradecanoyloxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54230123
[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 146677340
[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
CID 11423249
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate?
The IUPAC name of [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate (CID 54516652) is [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate.
What is the SMILES notation for [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate?
The canonical SMILES for [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC(=O)C(=O)C1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate?
The InChIKey is YMWUOEQNVYAERC-JDPKUBLASA-N. The full InChI is InChI=1S/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-54(61)66-52-53(67-55(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-59(57(64)60(65)69-58)68-56(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h53,58-59H,4-52H2,1-3H3/t53-,58+,59?/m0/s1.
What are the key properties of [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate?
[(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate has a molecular weight of 975.53 g/mol, XLogP of 17.63, 53 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octadecanoyloxy-2-[(2R)-3-octadecanoyloxy-4,5-dioxooxolan-2-yl]ethyl] octadecanoate is sourced from PubChem (CID 54516652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).