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

• ChemBase ID: 304644
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)CO)O)/C=C/CO
• Canonical SMILES: OC/C=C/c1cc2c(c(c1)O)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m0/s1
• InChIKey: OSZZBMLGHKRVIR-AMVWBUNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-7-ol
• IUPAC Traditional name: (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-7-ol
• Synonyms: Hierochin D

Database IDs

• CAS Number: 155759-02-7

CALCULATED PROPERTIES

• Acid pKa: 9.544167
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6872792
• LogD (pH = 7.4): 1.6842284
• Log P: 1.6873182
• Molar Refractivity: 93.9746 cm^3
• Polarizability: 35.65424 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil