4,5-dimethoxy-2-(prop-2-en-1-yl)-4-[(1E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one

• ChemBase ID: 305901
• Molecular Formular: C23H28O6
• Molecular Mass: 400.46482
• Monoisotopic Mass: 400.18858862
• SMILES: C1(C(=CC(=O)C(=C1)CC=C)OC)(/C(=C/c1cc(c(c(c1)OC)OC)OC)/C)OC
• Canonical SMILES: COC1(C=C(CC=C)C(=O)C=C1OC)/C(=C/c1cc(OC)c(c(c1)OC)OC)/C
• InChI: InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+
• InChIKey: LNCSXXRCEFAYFK-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(prop-2-en-1-yl)-4-[(1E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4,5-dimethoxy-2-(prop-2-en-1-yl)-4-[(1E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one
• Synonyms: racemic; Hancinone C

Database IDs

• CAS Number: 111843-10-8

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5032494
• LogD (pH = 7.4): 3.5032494
• Log P: 3.5032494
• Molar Refractivity: 115.2858 cm^3
• Polarizability: 43.502792 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder