(2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

• ChemBase ID: 305747
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(ccc2c(c1)O[C@@H](CC2)c1cc(c(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1O)[C@@H]1CCc2c(O1)cc(cc2)O
• InChI: InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3/t14-/m0/s1
• InChIKey: KGTOSQKIOMIICT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
• IUPAC Traditional name: (2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
• Synonyms: 7,3'-Dihydroxy-4'-methoxyflavan

Database IDs

• CAS Number: 162290-05-3

CALCULATED PROPERTIES

• Acid pKa: 9.509463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3194277
• LogD (pH = 7.4): 3.3161223
• Log P: 3.31947
• Molar Refractivity: 75.1396 cm^3
• Polarizability: 29.040644 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder