[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 305612
• Molecular Formular: C40H40O12
• Molecular Mass: 712.7384
• Monoisotopic Mass: 712.25197672
• SMILES: c1(cc(c2c(c1)[C@H]([C@@H](O2)c1ccc(c(c1)OC)O)COC(=O)/C=C/c1cc(c(cc1)O)OC)OC)CCCOC(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1
• InChIKey: OVFZHMPISOASDF-CIQYAKOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Boehmenan

Database IDs

• CAS Number: 57296-22-7

CALCULATED PROPERTIES

• Acid pKa: 9.40429
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 7.101781
• LogD (pH = 7.4): 7.09757
• Log P: 7.101835
• Molar Refractivity: 193.5179 cm^3
• Polarizability: 74.26411 Å^3
• Polar Surface Area: 159.44 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder