(1S,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(4-hydroxy-3,5-dimethoxyphenyl)propyl acetate

• ChemBase ID: 306101
• Molecular Formular: C24H30O8
• Molecular Mass: 446.4902
• Monoisotopic Mass: 446.19406792
• SMILES: c1c(cc(c(c1OC)O[C@@H]([C@H](c1cc(c(c(c1)OC)O)OC)OC(=O)C)C)OC)/C=C/C
• Canonical SMILES: C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)OC(=O)C)C
• InChI: InChI=1S/C24H30O8/c1-8-9-16-10-20(29-6)24(21(11-16)30-7)31-14(2)23(32-15(3)25)17-12-18(27-4)22(26)19(13-17)28-5/h8-14,23,26H,1-7H3/b9-8+/t14-,23-/m1/s1
• InChIKey: HLYFNJXUVYHODL-JXYMISIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(4-hydroxy-3,5-dimethoxyphenyl)propyl acetate
• IUPAC Traditional name: (1S,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(4-hydroxy-3,5-dimethoxyphenyl)propyl acetate
• Synonyms: 7-O-Acetyl-4-O-demethylpolysyphorin

Database IDs

• CAS Number: 89706-39-8

CALCULATED PROPERTIES

• Acid pKa: 9.30018
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9564316
• LogD (pH = 7.4): 3.9511085
• Log P: 3.9564998
• Molar Refractivity: 119.8601 cm^3
• Polarizability: 46.634415 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder