(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal

• ChemBase ID: 304363
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)CO)OC)/C=C/C=O
• Canonical SMILES: O=C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H20O6/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/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
• InChIKey: GWCSSLSMGCFIFR-LNFBDUAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
• IUPAC Traditional name: (2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
• Synonyms: Balanophonin

Database IDs

• CAS Number: 118916-57-7

CALCULATED PROPERTIES

• Acid pKa: 9.909972
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9948537
• LogD (pH = 7.4): 1.9935392
• Log P: 1.9948705
• Molar Refractivity: 97.3989 cm^3
• Polarizability: 37.016396 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil