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

C20H18O5 — CID 44561653

IUPAC[(4Z)-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-BOPFTXTBSA-N
MW338.36 g/mol
LogP2.61
Rot. Bonds5

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

[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (PubChem CID 44561653) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
PubChem CID44561653
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[(4Z)-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-BOPFTXTBSA-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

Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
Propylene glycol dibenzoate
CID 517637
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Triethylene glycol dibenzoate
CID 67123
Ethylene dibenzoate
CID 66750
Ethylene glycol monobenzoate
CID 66747
Dibenzoyltartaric acid
CID 75969
Diethylene glycol monobenzoate
CID 88603
Butanedioic acid, 2,3-bis(benzoyloxy)-, (2S,3S)-
CID 1550213
Benzoyl-I2-d-glucoside
CID 12314096
3,3'-Oxybis-1-propanol dibenzoate
CID 66752

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate (CID 44561653) is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4Z)-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 [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
The InChIKey is YWKICKRZOTZOIO-BOPFTXTBSA-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 [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate?
[(4Z)-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 [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 44561653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).