5-[(2S,3S)-3-{2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenoxymethyl}-7-(prop-2-en-1-yl)-5-[4-(prop-2-en-1-yl)phenoxy]-2,3-dihydro-1,4-benzodioxin-2-yl]-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol

• ChemBase ID: 306103
• Molecular Formular: C54H50O8
• Molecular Mass: 826.97
• Monoisotopic Mass: 826.35056856
• SMILES: c1(c(cc(cc1O)[C@H]1[C@@H](Oc2c(O1)cc(cc2Oc1ccc(cc1)CC=C)CC=C)COc1ccc(cc1c1cc(ccc1O)CC=C)CC=C)Oc1ccc(cc1)CC=C)O
• Canonical SMILES: C=CCc1ccc(cc1)Oc1cc(CC=C)cc2c1O[C@@H](COc1ccc(cc1c1cc(CC=C)ccc1O)CC=C)[C@@H](O2)c1cc(O)c(c(c1)Oc1ccc(cc1)CC=C)O
• InChI: InChI=1S/C54H50O8/c1-6-11-35-16-22-41(23-17-35)59-48-33-40(32-46(56)52(48)57)53-51(34-58-47-27-21-38(14-9-4)29-44(47)43-28-37(13-8-3)20-26-45(43)55)62-54-49(30-39(15-10-5)31-50(54)61-53)60-42-24-18-36(12-7-2)19-25-42/h6-10,16-33,51,53,55-57H,1-5,11-15,34H2/t51-,53-/m0/s1
• InChIKey: CEXVGDLGKOJDMY-XXWZEBKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S,3S)-3-{2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenoxymethyl}-7-(prop-2-en-1-yl)-5-[4-(prop-2-en-1-yl)phenoxy]-2,3-dihydro-1,4-benzodioxin-2-yl]-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol
• IUPAC Traditional name: 5-[(2S,3S)-3-{2-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenoxymethyl}-7-(prop-2-en-1-yl)-5-[4-(prop-2-en-1-yl)phenoxy]-2,3-dihydro-1,4-benzodioxin-2-yl]-3-[4-(prop-2-en-1-yl)phenoxy]benzene-1,2-diol
• Synonyms: Magnolianin

Database IDs

• CAS Number: 147663-91-0

CALCULATED PROPERTIES

• Acid pKa: 8.388828
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 14.2038355
• LogD (pH = 7.4): 14.161505
• Log P: 14.204392
• Molar Refractivity: 246.5176 cm^3
• Polarizability: 96.24564 Å^3
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder