(10E)-2,6,10-trimethyl-3-oxo-12-[(2-oxo-2H-chromen-7-yl)oxy]dodeca-6,10-dien-2-yl acetate

• ChemBase ID: 217224
• Molecular Formular: C26H32O6
• Molecular Mass: 440.52868
• Monoisotopic Mass: 440.21988874
• SMILES: o1c2c(ccc1=O)ccc(c2)OC/C=C(/CC/C=C(/CCC(=O)C(OC(=O)C)(C)C)\C)\C
• Canonical SMILES: CC(=O)OC(C(=O)CC/C(=C/CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)/C)(C)C
• InChI: InChI=1S/C26H32O6/c1-18(9-13-24(28)26(4,5)32-20(3)27)7-6-8-19(2)15-16-30-22-12-10-21-11-14-25(29)31-23(21)17-22/h7,10-12,14-15,17H,6,8-9,13,16H2,1-5H3/b18-7+,19-15+
• InChIKey: FVTRTSUTOCAZPJ-GZDKYGJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10E)-2,6,10-trimethyl-3-oxo-12-[(2-oxo-2H-chromen-7-yl)oxy]dodeca-6,10-dien-2-yl acetate
• IUPAC Traditional name: (10E)-2,6,10-trimethyl-3-oxo-12-[(2-oxochromen-7-yl)oxy]dodeca-6,10-dien-2-yl acetate

Database IDs

• PubChem SID: 164273134
• PubChem CID: 16407322

CALCULATED PROPERTIES

• Acid pKa: 19.04288
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1705775
• LogD (pH = 7.4): 5.1705775
• Log P: 5.1705775
• Molar Refractivity: 125.412 cm^3
• Polarizability: 48.037064 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds