4-[(2R,3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

• ChemBase ID: 305523
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: [C@H]1(O[C@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m1/s1
• InChIKey: GMXMKSFJQLFOSO-IIBDXVJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(2R,3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
• Synonyms: Fragransin A2

Database IDs

• CAS Number: 112652-46-7

CALCULATED PROPERTIES

• Acid pKa: 9.609771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9062662
• LogD (pH = 7.4): 3.9036422
• Log P: 3.9062998
• Molar Refractivity: 94.9505 cm^3
• Polarizability: 37.17311 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0