{6-[(benzyloxy)methyl]-1,4-dioxan-2-yl}methyl acetate

• ChemBase ID: 159161
• Molecular Formular: C15H20O5
• Molecular Mass: 280.3163
• Monoisotopic Mass: 280.13107374
• SMILES: C1OCC(OC1COC(=O)C)COCc1ccccc1
• Canonical SMILES: CC(=O)OCC1COCC(O1)COCc1ccccc1
• InChI: InChI=1S/C15H20O5/c1-12(16)19-11-15-10-18-9-14(20-15)8-17-7-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3
• InChIKey: VJMAITQRABEEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[(benzyloxy)methyl]-1,4-dioxan-2-yl}methyl acetate
• IUPAC Traditional name: {6-[(benzyloxy)methyl]-1,4-dioxan-2-yl}methyl acetate
• Synonyms: 2-Acetate-6-[(phenylmethoxy)methyl]-1,4-dioxane-2-methanol

Database IDs

• CAS Number: 338458-98-3
• PubChem SID: 162253296
• PubChem CID: 10564696

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4541042
• LogD (pH = 7.4): 1.4541042
• Log P: 1.4541042
• Molar Refractivity: 72.5273 cm^3
• Polarizability: 29.040556 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil