2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 305420
• Molecular Formular: C26H28O6
• Molecular Mass: 436.49692
• Monoisotopic Mass: 436.18858862
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)CC=C(C)C)c1ccc(cc1O)O)O)/C=C/C(C)C)OC
• Canonical SMILES: COc1cc2oc(c3ccc(cc3O)O)c(c(=O)c2c(c1/C=C/C(C)C)O)CC=C(C)C
• InChI: InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
• InChIKey: KRGDFVQWQJIMEK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)chromen-4-one
• Synonyms: Artocarpin

Database IDs

• CAS Number: 7608-44-8

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 7.23645
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 6.006791
• LogD (pH = 7.4): 5.589653
• Log P: 6.014639
• Molar Refractivity: 127.4452 cm^3
• Polarizability: 47.60581 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 95.5