(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305427
• Molecular Formular: C35H34O8
• Molecular Mass: 582.63966
• Monoisotopic Mass: 582.22536805
• SMILES: c1(c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)[C@@H](/C=C/C[C@H](CCc1ccc(cc1)O)O)c1ccc(cc1)O)O
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@H](c1ccc(cc1)O)/C=C/C[C@H](CCc1ccc(cc1)O)O
• InChI: InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)20-10-23-8-16-27(38)17-9-23)29(24-11-18-28(39)19-12-24)4-2-3-25(36)13-5-22-6-14-26(37)15-7-22/h2,4,6-12,14-21,25,29,36-39,41-42H,3,5,13H2,1H3/b4-2+,20-10+/t25-,29+/m1/s1
• InChIKey: DHYXVFFHVYUZJU-PEVIGJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{2,4-dihydroxy-3-[(1S,2E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{2,4-dihydroxy-3-[(1S,2E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: Calyxin B

Database IDs

• CAS Number: 164991-53-1

CALCULATED PROPERTIES

• Acid pKa: 6.9424057
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 7.2809186
• LogD (pH = 7.4): 6.6863604
• Log P: 7.2962165
• Molar Refractivity: 168.0176 cm^3
• Polarizability: 63.246216 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder