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

• ChemBase ID: 305485
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
• InChIKey: HMUJXQRRKBLVOO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: isosakuranetin
• Synonyms: Isosakuranetin

Database IDs

• CAS Number: 480-43-3

CALCULATED PROPERTIES

• Acid pKa: 7.8668118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9791532
• LogD (pH = 7.4): 2.8536808
• Log P: 2.981002
• Molar Refractivity: 75.7721 cm^3
• Polarizability: 29.194572 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5