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

C21H20O6 — CID 25053468

IUPAC[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
SMILESCOc1ccc(/C=C2\CC(CO)(COC(=O)c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H20O6/c1-25-18-9-7-15(8-10-18)11-17-12-21(13-22,27-20(17)24)14-26-19(23)16-5-3-2-4-6-16/h2-11,22H,12-14H2,1H3/b17-11+
InChIKeyJGUCWMOFEHLOIZ-GZTJUZNOSA-N
MW368.39 g/mol
LogP2.61
Rot. Bonds6

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

[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 25053468) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
PubChem CID25053468
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
SMILESCOc1ccc(/C=C2\CC(CO)(COC(=O)c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H20O6/c1-25-18-9-7-15(8-10-18)11-17-12-21(13-22,27-20(17)24)14-26-19(23)16-5-3-2-4-6-16/h2-11,22H,12-14H2,1H3/b17-11+
InChIKeyJGUCWMOFEHLOIZ-GZTJUZNOSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052972
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561622
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 25053718
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561621
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 44562162
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate
CID 25053051
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561619
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
CID 11592238

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate (CID 25053468) is [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate is COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccccc3)OC2=O)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is JGUCWMOFEHLOIZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H20O6/c1-25-18-9-7-15(8-10-18)11-17-12-21(13-22,27-20(17)24)14-26-19(23)16-5-3-2-4-6-16/h2-11,22H,12-14H2,1H3/b17-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate?
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 25053468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).