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

• ChemBase ID: 305745
• Molecular Formular: C21H22O6
• Molecular Mass: 370.39578
• Monoisotopic Mass: 370.14163842
• SMILES: c1(cc(c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1cc(c(cc1)OC)O)O)O
• Canonical SMILES: COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O
• InChI: InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1
• InChIKey: MDRKJMLXLVCUIU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,7,3'-Trihydroxy-4'-methoxy-8-prenylflavanone

Database IDs

• CAS Number: 1268140-15-3

CALCULATED PROPERTIES

• Acid pKa: 7.6944
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.403257
• LogD (pH = 7.4): 4.2274895
• Log P: 4.406004
• Molar Refractivity: 101.9958 cm^3
• Polarizability: 38.756477 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0