3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol

• ChemBase ID: 305401
• Molecular Formular: C11H16O5
• Molecular Mass: 228.24174
• Monoisotopic Mass: 228.09977361
• SMILES: c1(c(c(cc(c1)CC(CO)O)OC)O)OC
• Canonical SMILES: OCC(Cc1cc(OC)c(c(c1)OC)O)O
• InChI: InChI=1S/C11H16O5/c1-15-9-4-7(3-8(13)6-12)5-10(16-2)11(9)14/h4-5,8,12-14H,3,6H2,1-2H3
• InChIKey: IMVVRJZYFJNFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
• IUPAC Traditional name: 3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
• Synonyms: 3-(4-Hydroxy-3,5-dimethoxyphenyl) -1,2-propanediol

Database IDs

• CAS Number: 22805-15-8

CALCULATED PROPERTIES

• Acid pKa: 9.577678
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2452784
• LogD (pH = 7.4): 0.24245931
• Log P: 0.24531446
• Molar Refractivity: 58.4987 cm^3
• Polarizability: 22.717287 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0