(3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one

• ChemBase ID: 306291
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c1(/C=C/2\[C@@H](Cc3ccc(c(c3)OC)O)COC2=O)cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C[C@H]1COC(=O)/C/1=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8+/t14-/m0/s1
• InChIKey: RJVKWKAOIHNOQD-GFKDLEGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one
• IUPAC Traditional name: (3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one
• Synonyms: Isosalicifoline; Isosalicifolin

Database IDs

• CAS Number: 156974-99-1

CALCULATED PROPERTIES

• Acid pKa: 9.588294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4581683
• LogD (pH = 7.4): 3.4554117
• Log P: 3.4582036
• Molar Refractivity: 96.5103 cm^3
• Polarizability: 37.10083 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder