(2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 183658
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12c(C(=O)C[C@H](O1)c1ccccc1)c(cc(c2CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O)C
• InChI: InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
• InChIKey: DAWSYIQAGQMLFS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: glabranin
• Synonyms: 5,7-Dihydroxy-8-prenylflavanone; Glabranin

Database IDs

• CAS Number: 41983-91-9
• PubChem SID: 164239568
• PubChem CID: 124049

CALCULATED PROPERTIES

• Acid pKa: 7.6978703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.864516
• LogD (pH = 7.4): 4.6904655
• Log P: 4.8672404
• Molar Refractivity: 93.5517 cm^3
• Polarizability: 35.61462 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0
• Classification: Rare Genuine Natural Compounds