[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate

C29H36O5 — CID 25053718

IUPAC[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C\c3ccccc3)C(=O)O2)c(C(C)C)c1
InChIInChI=1S/C29H36O5/c1-18(2)22-13-24(19(3)4)26(25(14-22)20(5)6)28(32)33-17-29(16-30)15-23(27(31)34-29)12-21-10-8-7-9-11-21/h7-14,18-20,30H,15-17H2,1-6H3/b23-12+
InChIKeyOALGKHYWXMJJMS-FSJBWODESA-N
MW464.60 g/mol
LogP5.98
Rot. Bonds8

About [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate

[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 25053718) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
PubChem CID25053718
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C\c3ccccc3)C(=O)O2)c(C(C)C)c1
InChIInChI=1S/C29H36O5/c1-18(2)22-13-24(19(3)4)26(25(14-22)20(5)6)28(32)33-17-29(16-30)15-23(27(31)34-29)12-21-10-8-7-9-11-21/h7-14,18-20,30H,15-17H2,1-6H3/b23-12+
InChIKeyOALGKHYWXMJJMS-FSJBWODESA-N
XLogP5.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate with MolForge

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Related Compounds

[(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)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052972
[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
CID 44562203
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
CID 25053397
[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
CID 44562247
[(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
CID 44561810
[(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)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate
CID 25053051
[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
CID 25266136

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate (CID 25053718) is [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate is CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C\c3ccccc3)C(=O)O2)c(C(C)C)c1.
What is the InChIKey of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is OALGKHYWXMJJMS-FSJBWODESA-N. The full InChI is InChI=1S/C29H36O5/c1-18(2)22-13-24(19(3)4)26(25(14-22)20(5)6)28(32)33-17-29(16-30)15-23(27(31)34-29)12-21-10-8-7-9-11-21/h7-14,18-20,30H,15-17H2,1-6H3/b23-12+.
What are the key properties of [(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 464.60 g/mol, XLogP of 5.98, 8 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 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 25053718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).