[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate

C24H42O7 — CID 54245940

IUPAC[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate
SMILESCCCCCCCCCCCCCCCCOC1C(=O)O[C@H]([C@@H](O)COC(C)=O)C1=O
InChIInChI=1S/C24H42O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-23-21(27)22(31-24(23)28)20(26)18-30-19(2)25/h20,22-23,26H,3-18H2,1-2H3/t20-,22+,23?/m0/s1
InChIKeyQTHABIPRVJKDCV-PDOMDSBESA-N
MW442.59 g/mol
LogP4.27
Rot. Bonds19

About [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate

[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate (PubChem CID 54245940) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate
PubChem CID54245940
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate
SMILESCCCCCCCCCCCCCCCCOC1C(=O)O[C@H]([C@@H](O)COC(C)=O)C1=O
InChIInChI=1S/C24H42O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-23-21(27)22(31-24(23)28)20(26)18-30-19(2)25/h20,22-23,26H,3-18H2,1-2H3/t20-,22+,23?/m0/s1
InChIKeyQTHABIPRVJKDCV-PDOMDSBESA-N
XLogP4.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
CID 10127324
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate
CID 91414379
[2-hydroxy-2-(3-hydroxy-4-methoxy-5-oxo-2H-furan-2-yl)ethyl] acetate
CID 54732327
decyl acetate;ethyl acetate
CID 158679657
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
2-hydroxytridecyl acetate
CID 170716401
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate?
The IUPAC name of [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate (CID 54245940) is [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate is CCCCCCCCCCCCCCCCOC1C(=O)O[C@H]([C@@H](O)COC(C)=O)C1=O.
What is the InChIKey of [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate?
The InChIKey is QTHABIPRVJKDCV-PDOMDSBESA-N. The full InChI is InChI=1S/C24H42O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-23-21(27)22(31-24(23)28)20(26)18-30-19(2)25/h20,22-23,26H,3-18H2,1-2H3/t20-,22+,23?/m0/s1.
What are the key properties of [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate?
[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate has a molecular weight of 442.59 g/mol, XLogP of 4.27, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate is sourced from PubChem (CID 54245940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).