[(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate

C57H110O6 — CID 134812610

IUPAC[(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC1CC[C@@H](CCCCCCCCCCCCCC)O1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-55(58)60-51-54(62-56(59)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)52-61-57-50-49-53(63-57)46-43-40-37-34-31-24-21-18-15-12-9-6-3/h53-54,57H,4-52H2,1-3H3/t53-,54+,57?/m1/s1
InChIKeyQQMSPQYAPSRRSS-HJAVYKQLSA-N
MW891.50 g/mol
LogP18.58
Rot. Bonds51

About [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate

[(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate (PubChem CID 134812610) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate
PubChem CID134812610
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name[(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC1CC[C@@H](CCCCCCCCCCCCCC)O1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-55(58)60-51-54(62-56(59)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)52-61-57-50-49-53(63-57)46-43-40-37-34-31-24-21-18-15-12-9-6-3/h53-54,57H,4-52H2,1-3H3/t53-,54+,57?/m1/s1
InChIKeyQQMSPQYAPSRRSS-HJAVYKQLSA-N
XLogP18.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 518.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate?
The IUPAC name of [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate (CID 134812610) is [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate?
The canonical SMILES for [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC1CC[C@@H](CCCCCCCCCCCCCC)O1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate?
The InChIKey is QQMSPQYAPSRRSS-HJAVYKQLSA-N. The full InChI is InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-55(58)60-51-54(62-56(59)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)52-61-57-50-49-53(63-57)46-43-40-37-34-31-24-21-18-15-12-9-6-3/h53-54,57H,4-52H2,1-3H3/t53-,54+,57?/m1/s1.
What are the key properties of [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate?
[(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate has a molecular weight of 891.50 g/mol, XLogP of 18.58, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octadecanoyloxy-3-[(5R)-5-tetradecyloxolan-2-yl]oxypropyl] octadecanoate is sourced from PubChem (CID 134812610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).