(2S)-2-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306019
• Molecular Formular: C25H28O6
• Molecular Mass: 424.48622
• Monoisotopic Mass: 424.18858862
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1O)O)C/C=C(/CCC=C(C)C)\C)O)O
• Canonical SMILES: C/C(=C\Cc1cc(c(cc1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C
• InChI: InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
• InChIKey: GJFHZVPRFLHEBR-KETROQBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-2-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Kuwanon E

Database IDs

• CAS Number: 68401-05-8

CALCULATED PROPERTIES

• Acid pKa: 7.8261724
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.9177933
• LogD (pH = 7.4): 5.778287
• Log P: 5.919824
• Molar Refractivity: 121.3161 cm^3
• Polarizability: 45.793774 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0