6-[(2S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2H-chromen-8-ol

• ChemBase ID: 305627
• Molecular Formular: C25H28O4
• Molecular Mass: 392.48742
• Monoisotopic Mass: 392.19875938
• SMILES: c1(ccc2c(c1)O[C@@H](CC2)c1c(c(c2c(c1)C=CC(O2)(C)C)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C
• InChI: InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3/t21-/m0/s1
• InChIKey: QSCBHDIGHKHWKC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2H-chromen-8-ol
• IUPAC Traditional name: kazinol B
• Synonyms: Kazinol B

Database IDs

• CAS Number: 99624-27-8

CALCULATED PROPERTIES

• Acid pKa: 9.335241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.1062684
• LogD (pH = 7.4): 6.1013403
• Log P: 6.106332
• Molar Refractivity: 117.3126 cm^3
• Polarizability: 44.476025 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder