[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 305377
• Molecular Formular: C39H32O14
• Molecular Mass: 724.66298
• Monoisotopic Mass: 724.1792057
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)COC(=O)/C=C/c1ccc(cc1)O
• Canonical SMILES: O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37-,38+,39-/m1/s1
• InChIKey: LHMKSPOTCLVAKR-AVMIHGAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: Anisofolin A

Database IDs

• CAS Number: 83529-71-9

CALCULATED PROPERTIES

• Acid pKa: 7.2908096
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 5.8923483
• LogD (pH = 7.4): 5.5289187
• Log P: 5.899272
• Molar Refractivity: 188.1555 cm^3
• Polarizability: 72.15779 Å^3
• Polar Surface Area: 218.74 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder