(2R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethyl-2H-chromen-5-ol

• ChemBase ID: 305388
• Molecular Formular: C22H30O2
• Molecular Mass: 326.4724
• Monoisotopic Mass: 326.2245802
• SMILES: c1c(cc2c(c1O)C=C[C@](O2)(CC/C=C(/CCC=C(C)C)\C)C)C
• Canonical SMILES: C/C(=C\CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/CCC=C(C)C
• InChI: InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m1/s1
• InChIKey: WQOSNKWCIQZRGH-IHSQGBLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethyl-2H-chromen-5-ol
• IUPAC Traditional name: (2R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,7-dimethylchromen-5-ol
• Synonyms: (-)-Confluentin ?; Confluentin

Database IDs

• CAS Number: 585534-03-8

CALCULATED PROPERTIES

• Acid pKa: 9.492959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.481064
• LogD (pH = 7.4): 6.477637
• Log P: 6.4811077
• Molar Refractivity: 105.0017 cm^3
• Polarizability: 39.670563 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil