4-[(2R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-3-(3-methylbut-2-en-1-yl)benzene-1,2-diol

• ChemBase ID: 305729
• Molecular Formular: C20H22O4
• Molecular Mass: 326.38628
• Monoisotopic Mass: 326.15180918
• SMILES: c1(ccc2c(c1)O[C@H](CC2)c1c(c(c(cc1)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(ccc(c1O)O)[C@H]1CCc2c(O1)cc(cc2)O)C
• InChI: InChI=1S/C20H22O4/c1-12(2)3-7-16-15(8-9-17(22)20(16)23)18-10-5-13-4-6-14(21)11-19(13)24-18/h3-4,6,8-9,11,18,21-23H,5,7,10H2,1-2H3/t18-/m1/s1
• InChIKey: MVHAAGZZSATGDD-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
• IUPAC Traditional name: 4-[(2R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
• Synonyms: Kazinol U

Database IDs

• CAS Number: 1238116-48-7

CALCULATED PROPERTIES

• Acid pKa: 8.99941
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.902006
• LogD (pH = 7.4): 4.891392
• Log P: 4.902143
• Molar Refractivity: 94.9001 cm^3
• Polarizability: 36.086746 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5