[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol

C26H52O9 — CID 67708398

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol
SMILESO=C(CCCCCCCCCCCCCCCCCO)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.OCCO
InChIInChI=1S/C24H46O7.C2H6O2/c25-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(28)31-21(18-26)24-23(29)20(27)19-30-24;3-1-2-4/h20-21,23-27,29H,1-19H2;3-4H,1-2H2/t20-,21+,23+,24+;/m0./s1
InChIKeyPMUYJXAIRGOGIM-YWQMVABISA-N
MW508.69 g/mol
LogP2.22
Rot. Bonds21

About [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol (PubChem CID 67708398) has the molecular formula C26H52O9 and a molecular weight of 508.69 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol
PubChem CID67708398
Molecular FormulaC26H52O9
Molecular Weight508.69 g/mol
Exact Mass508.36
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol
SMILESO=C(CCCCCCCCCCCCCCCCCO)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.OCCO
InChIInChI=1S/C24H46O7.C2H6O2/c25-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(28)31-21(18-26)24-23(29)20(27)19-30-24;3-1-2-4/h20-21,23-27,29H,1-19H2;3-4H,1-2H2/t20-,21+,23+,24+;/m0./s1
InChIKeyPMUYJXAIRGOGIM-YWQMVABISA-N
XLogP2.22
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexacosanoate
CID 91258626
[(1R)-1-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 176795432
[(1R)-1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 25096625
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;2-methyloxirane
CID 22880258
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;2-hydroperoxyethanol
CID 87500637
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethenone
CID 87874939
acetaldehyde;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 87499544
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-sulfooxyoxolan-2-yl]ethyl] dodecanoate
CID 91168604
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] (Z)-octadec-9-enoate
CID 87834280
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
CID 67603814
[(1R)-2-hydroxy-1-[(2R,3R,4S)-4-hydroxy-3-prop-2-enoyloxyoxolan-2-yl]ethyl] dodecanoate
CID 70430892

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol (CID 67708398) is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol is O=C(CCCCCCCCCCCCCCCCCO)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.OCCO.
What is the InChIKey of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol?
The InChIKey is PMUYJXAIRGOGIM-YWQMVABISA-N. The full InChI is InChI=1S/C24H46O7.C2H6O2/c25-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22(28)31-21(18-26)24-23(29)20(27)19-30-24;3-1-2-4/h20-21,23-27,29H,1-19H2;3-4H,1-2H2/t20-,21+,23+,24+;/m0./s1.
What are the key properties of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol?
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol has a molecular weight of 508.69 g/mol, XLogP of 2.22, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 18-hydroxyoctadecanoate;ethane-1,2-diol is sourced from PubChem (CID 67708398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).