methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate

• ChemBase ID: 306089
• Molecular Formular: C19H20O7
• Molecular Mass: 360.3579
• Monoisotopic Mass: 360.12090298
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)CO)OC)C(=O)OC
• Canonical SMILES: OC[C@H]1c2cc(cc(c2O[C@@H]1c1ccc(c(c1)OC)O)OC)C(=O)OC
• InChI: InChI=1S/C19H20O7/c1-23-15-7-10(4-5-14(15)21)17-13(9-20)12-6-11(19(22)25-3)8-16(24-2)18(12)26-17/h4-8,13,17,20-21H,9H2,1-3H3/t13-,17+/m0/s1
• InChIKey: XCLWSIWZKAURMG-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
• IUPAC Traditional name: methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
• Synonyms: Curlignan

Database IDs

• CAS Number: 220736-54-9

CALCULATED PROPERTIES

• Acid pKa: 9.909972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9941065
• LogD (pH = 7.4): 1.992792
• Log P: 1.9941233
• Molar Refractivity: 93.3477 cm^3
• Polarizability: 36.05461 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder