1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

• ChemBase ID: 185989
• Molecular Formular: C18H22O6
• Molecular Mass: 334.36368
• Monoisotopic Mass: 334.14163842
• SMILES: C(Oc1c(OC)cccc1)(C(c1cc(c(cc1)OC)OC)O)CO
• Canonical SMILES: OCC(C(c1ccc(c(c1)OC)OC)O)Oc1ccccc1OC
• InChI: InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3
• InChIKey: IEWUCQVFAWBYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
• Synonyms: 1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Database IDs

• CAS Number: 10535-17-8
• PubChem SID: 164241899
• PubChem CID: 193461

CALCULATED PROPERTIES

• Acid pKa: 13.320776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8063639
• LogD (pH = 7.4): 1.8063635
• Log P: 1.8063639
• Molar Refractivity: 88.4484 cm^3
• Polarizability: 34.934498 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Description: 2 isomers 1:1
• Classification: Rare Derivatives of Natural Compounds