(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306054
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(c(c(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)O)O)C)OC
• Canonical SMILES: COc1cc2O[C@@H](CC(=O)c2c(c1C)O)c1ccc(cc1)O
• InChI: InChI=1S/C17H16O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-6,8,14,18,20H,7H2,1-2H3/t14-/m0/s1
• InChIKey: LNRAFJFUMJDPEP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-O-Methylporiol

Database IDs

• CAS Number: 206560-99-8

CALCULATED PROPERTIES

• Acid pKa: 8.927834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4942625
• LogD (pH = 7.4): 3.4817448
• Log P: 3.4944234
• Molar Refractivity: 80.8133 cm^3
• Polarizability: 30.956148 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder