4-[(2R,3S)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

• ChemBase ID: 304632
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: c1(cc(c2c(c1)[C@H]([C@@H](O2)c1ccc(c(c1)OC)O)CO)OC)/C=C/CO
• Canonical SMILES: OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1
• InChIKey: KUSXBOZNRPQEON-GWKPYITFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(2R,3S)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
• Synonyms: (-)-Dehydrodiconiferyl alcohol; 5-O-Methylhierochin D

Database IDs

• CAS Number: 155836-29-6

CALCULATED PROPERTIES

• Acid pKa: 9.909971
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8331954
• LogD (pH = 7.4): 1.8318809
• Log P: 1.8332123
• Molar Refractivity: 98.4569 cm^3
• Polarizability: 37.560574 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder