3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxyphenyl}-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 306152
• Molecular Formular: C25H26O4
• Molecular Mass: 390.47154
• Monoisotopic Mass: 390.18310931
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(c(c1)C/C=C(/CCC=C(C)C)\C)O)O
• Canonical SMILES: C/C(=C\Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)/CCC=C(C)C
• InChI: InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+
• InChIKey: ZBHUUXLHDOUMKM-REZTVBANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxyphenyl}-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxyphenyl}-7-hydroxychromen-4-one
• Synonyms: Corylifol A

Database IDs

• CAS Number: 775351-88-7

CALCULATED PROPERTIES

• Acid pKa: 6.4759865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.075384
• LogD (pH = 7.4): 5.154182
• Log P: 6.118719
• Molar Refractivity: 117.7474 cm^3
• Polarizability: 44.414654 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder