[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate

C60H114O8 — CID 11320591

IUPAC[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3
InChIKeyIDGUCWCSGWRLPK-UHFFFAOYSA-N
MW963.56 g/mol
LogP17.90
Rot. Bonds53

About [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate

[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate (PubChem CID 11320591) has the molecular formula C60H114O8 and a molecular weight of 963.56 g/mol. Its IUPAC name is [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate.

Molecular Properties

Compound Name[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
PubChem CID11320591
Molecular FormulaC60H114O8
Molecular Weight963.56 g/mol
Exact Mass962.85
IUPAC Name[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3
InChIKeyIDGUCWCSGWRLPK-UHFFFAOYSA-N
XLogP17.90
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.56
LogP ≤ 517.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2R,3R,4S)-2-[(1R)-2-hexadecanoyloxy-1-hydroxyethyl]-4-(octadecoxymethoxy)oxolan-3-yl] nonadecanoate
CID 89150717
[(2R)-2-[(2R,3R,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
CID 67939117
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
CID 66872055
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
CID 67603814
azanylidynealumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 174874295
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol
CID 174945724
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 89464079
alumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 173373263
[(2R)-2-butanoyloxy-2-[(3R,4S)-3,4-di(butanoyloxy)oxolan-2-yl]ethyl] butanoate
CID 154935821
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;2-methyloxirane
CID 87933835
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride
CID 67840830
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dodecanoate
CID 10129826

Frequently Asked Questions

What is the IUPAC name of [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate?
The IUPAC name of [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate (CID 11320591) is [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate.
What is the SMILES notation for [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate?
The canonical SMILES for [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate?
The InChIKey is IDGUCWCSGWRLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3.
What are the key properties of [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate?
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate has a molecular weight of 963.56 g/mol, XLogP of 17.90, 53 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate is sourced from PubChem (CID 11320591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).