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

• ChemBase ID: 305986
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)OC)CC=C(C)C)O)O
• Canonical SMILES: COc1ccc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(6-7-18(13)25-3)19-11-17(24)21-16(23)9-15(22)10-20(21)26-19/h4,6-10,19,22-23H,5,11H2,1-3H3/t19-/m0/s1
• InChIKey: OSVQFBUNCMAMER-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-2-[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5,7-dihydroxy-2-[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 4'-O-Methyllicoflavanone

Database IDs

• CAS Number: 1038753-13-7

CALCULATED PROPERTIES

• Acid pKa: 7.8668118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7077203
• LogD (pH = 7.4): 4.5822477
• Log P: 4.709569
• Molar Refractivity: 100.0149 cm^3
• Polarizability: 38.134777 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder