(2E)-3-[(2S,3R)-3-[(acetyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl acetate

• ChemBase ID: 304770
• Molecular Formular: C24H26O8
• Molecular Mass: 442.45844
• Monoisotopic Mass: 442.16276779
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)COC(=O)C)OC)/C=C/COC(=O)C
• Canonical SMILES: COc1cc(/C=C/COC(=O)C)cc2c1O[C@@H]([C@H]2COC(=O)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m0/s1
• InChIKey: TYXVTGSQLKCKCF-FDTLDTTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(2S,3R)-3-[(acetyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-3-[(2S,3R)-3-[(acetyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl acetate
• Synonyms: Dimeric coniferyl acetate

Database IDs

• CAS Number: 184046-40-0

CALCULATED PROPERTIES

• Acid pKa: 9.909974
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7154462
• LogD (pH = 7.4): 2.7141318
• Log P: 2.7154632
• Molar Refractivity: 116.7599 cm^3
• Polarizability: 45.326485 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil