{[1,3-bis(benzoyloxy)propan-2-yl]oxy}methyl acetate

• ChemBase ID: 159017
• Molecular Formular: C20H20O7
• Molecular Mass: 372.3686
• Monoisotopic Mass: 372.12090298
• SMILES: C(C(COC(=O)c1ccccc1)OCOC(=O)C)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)OCOC(=O)C
• InChI: InChI=1S/C20H20O7/c1-15(21)26-14-27-18(12-24-19(22)16-8-4-2-5-9-16)13-25-20(23)17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3
• InChIKey: PXRGJBFTFOSLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1,3-bis(benzoyloxy)propan-2-yl]oxy}methyl acetate
• IUPAC Traditional name: {[1,3-bis(benzoyloxy)propan-2-yl]oxy}methyl acetate
• Synonyms: 2-[(Acetyloxy)methoxy]-1,3-propanediol Dibenzoate; 2-(Acetoxymethoxy)-1,3-propanediyl Dibenzoate

Database IDs

• CAS Number: 110874-22-1
• PubChem SID: 162253152
• PubChem CID: 13714018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6558366
• LogD (pH = 7.4): 3.6558366
• Log P: 3.6558366
• Molar Refractivity: 95.1646 cm^3
• Polarizability: 37.636814 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale-Yellow Oil