[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate

C20H18O5 — CID 25052972

IUPAC[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESO=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C20H18O5/c21-13-20(14-24-18(22)16-9-5-2-6-10-16)12-17(19(23)25-20)11-15-7-3-1-4-8-15/h1-11,21H,12-14H2/b17-11+
InChIKeyYWKICKRZOTZOIO-GZTJUZNOSA-N
MW338.36 g/mol
LogP2.61
Rot. Bonds5

About [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate

[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 25052972) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
PubChem CID25052972
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
SMILESO=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C20H18O5/c21-13-20(14-24-18(22)16-9-5-2-6-10-16)12-17(19(23)25-20)11-15-7-3-1-4-8-15/h1-11,21H,12-14H2/b17-11+
InChIKeyYWKICKRZOTZOIO-GZTJUZNOSA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561622
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561621
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 44562162
[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
CID 44562247
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
CID 44561810
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
CID 44562068
[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
CID 25053542
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (CID 25052972) is [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is O=C1OC(CO)(COC(=O)c2ccccc2)C/C1=C\c1ccccc1.
What is the InChIKey of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is YWKICKRZOTZOIO-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18O5/c21-13-20(14-24-18(22)16-9-5-2-6-10-16)12-17(19(23)25-20)11-15-7-3-1-4-8-15/h1-11,21H,12-14H2/b17-11+.
What are the key properties of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 25052972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).