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

C26H50O7 — CID 22825830

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C24H46O6.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24;1-2-3-1/h20-21,23-26,28H,2-19H2,1H3;1-2H2/t20-,21+,23+,24+;/m0./s1
InChIKeyMDXXGTPYZDGFLT-YWQMVABISA-N
MW474.68 g/mol
LogP4.29
Rot. Bonds19

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

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane (PubChem CID 22825830) has the molecular formula C26H50O7 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane
PubChem CID22825830
Molecular FormulaC26H50O7
Molecular Weight474.68 g/mol
Exact Mass474.36
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C24H46O6.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24;1-2-3-1/h20-21,23-26,28H,2-19H2,1H3;1-2H2/t20-,21+,23+,24+;/m0./s1
InChIKeyMDXXGTPYZDGFLT-YWQMVABISA-N
XLogP4.29
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane (CID 22825830) is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane is C1CO1.CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane?
The InChIKey is MDXXGTPYZDGFLT-YWQMVABISA-N. The full InChI is InChI=1S/C24H46O6.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)30-21(18-25)24-23(28)20(26)19-29-24;1-2-3-1/h20-21,23-26,28H,2-19H2,1H3;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] octadecanoate;oxirane?
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane has a molecular weight of 474.68 g/mol, XLogP of 4.29, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;oxirane is sourced from PubChem (CID 22825830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).