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

• ChemBase ID: 306149
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC)O
• InChI: InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
• InChIKey: KFGFEKHSEPSVNO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Tsugafolin

Database IDs

• CAS Number: 66568-97-6

CALCULATED PROPERTIES

• Acid pKa: 7.8572187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.475006
• LogD (pH = 7.4): 2.3479857
• Log P: 2.476896
• Molar Refractivity: 80.2544 cm^3
• Polarizability: 31.100018 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder