3-hydroxy-2-[(3-methoxyphenyl)methyl]propyl acetate

• ChemBase ID: 173111
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1cc(cc(c1)CC(CO)COC(=O)C)OC
• Canonical SMILES: OCC(Cc1cccc(c1)OC)COC(=O)C
• InChI: InChI=1S/C13H18O4/c1-10(15)17-9-12(8-14)6-11-4-3-5-13(7-11)16-2/h3-5,7,12,14H,6,8-9H2,1-2H3
• InChIKey: DRMFJVCUUOSQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(3-methoxyphenyl)methyl]propyl acetate
• IUPAC Traditional name: 3-hydroxy-2-[(3-methoxyphenyl)methyl]propyl acetate
• Synonyms: 2-[(3-Methoxyphenyl)methyl]-1,3-propanediol Monoacetate; 2-[(3-Methoxyphenyl)methyl]-1,3-propanediol 1-Acetate

Database IDs

• PubChem SID: 164229021
• PubChem CID: 71750137

CALCULATED PROPERTIES

• Acid pKa: 15.386628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.192431
• LogD (pH = 7.4): 1.192431
• Log P: 1.192431
• Molar Refractivity: 64.1461 cm^3
• Polarizability: 25.28866 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M265945

Intermediate in the preparation of rac Enterolactone (E558950) and estrogen analogs.