[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate

C24H42O7 — CID 54203448

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h19,22-23,25-26H,2-18H2,1H3/t19-,22+,23?/m0/s1
InChIKeyPQVRKWIDIRGIOD-BEUBQONESA-N
MW442.59 g/mol
LogP4.01
Rot. Bonds19

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate (PubChem CID 54203448) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate
PubChem CID54203448
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h19,22-23,25-26H,2-18H2,1H3/t19-,22+,23?/m0/s1
InChIKeyPQVRKWIDIRGIOD-BEUBQONESA-N
XLogP4.01
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate with MolForge

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Related Compounds

D-Glucoheptono-1,4-lactone
CID 108880
Muricatacin
CID 3035657
L-xylo-Hex-2-ulono-1,4-lactone
CID 439966
CID 10016749
CID 10016749
GlyTouCan:G74844RU
CID 9888239
(5R)-5-[(1R)-2-decoxy-1-hydroxyethyl]oxolan-2-one
CID 16092490
Tetradecanoic acid 2-hydroxy-1-(5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 44338676
(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
3,4-Dihydroxy-5-(1,2,3-trihydroxypropyl)oxolan-2-one
CID 78942
3,4-Dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
CID 219893
Tetradecanoic acid (S)-2-hydroxy-1-((S)-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 10594456
Tetradecanoic acid (2R,3S)-2-hydroxymethyl-5-oxo-tetrahydro-furan-3-yl ester
CID 15119070

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate (CID 54203448) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate?
The InChIKey is PQVRKWIDIRGIOD-BEUBQONESA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h19,22-23,25-26H,2-18H2,1H3/t19-,22+,23?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate has a molecular weight of 442.59 g/mol, XLogP of 4.01, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate is sourced from PubChem (CID 54203448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).