[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol

C26H52O8 — CID 66872055

IUPAC[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OCCO
InChIInChI=1S/C24H46O6.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;3-1-2-4/h20-21,23-26,28H,2-19H2,1H3;3-4H,1-2H2/t20-,21+,23+,24+;/m0./s1
InChIKeyMTHHIOUTVNLHOF-YWQMVABISA-N
MW492.69 g/mol
LogP3.24
Rot. Bonds20

About [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol (PubChem CID 66872055) has the molecular formula C26H52O8 and a molecular weight of 492.69 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol.

Molecular Properties

Compound Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
PubChem CID66872055
Molecular FormulaC26H52O8
Molecular Weight492.69 g/mol
Exact Mass492.37
IUPAC Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OCCO
InChIInChI=1S/C24H46O6.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;3-1-2-4/h20-21,23-26,28H,2-19H2,1H3;3-4H,1-2H2/t20-,21+,23+,24+;/m0./s1
InChIKeyMTHHIOUTVNLHOF-YWQMVABISA-N
XLogP3.24
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol with MolForge

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Related Compounds

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
CID 67603814
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol
CID 174945724
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;[(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-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride
CID 67840830
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;2-methyloxirane
CID 87933835
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
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 91886584
[(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate
CID 121449200
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate
CID 23527442

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol?
The IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol (CID 66872055) is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol.
What is the SMILES notation for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol?
The canonical SMILES for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.OCCO.
What is the InChIKey of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol?
The InChIKey is MTHHIOUTVNLHOF-YWQMVABISA-N. The full InChI is InChI=1S/C24H46O6.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;3-1-2-4/h20-21,23-26,28H,2-19H2,1H3;3-4H,1-2H2/t20-,21+,23+,24+;/m0./s1.
What are the key properties of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol?
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol has a molecular weight of 492.69 g/mol, XLogP of 3.24, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol is sourced from PubChem (CID 66872055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).