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

• ChemBase ID: 305617
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(cc(c1)O)O)O)OC
• Canonical SMILES: COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)cc(c1)O
• InChI: InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
• InChIKey: YEYLMQKEGSQNGZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118024-26-3

CALCULATED PROPERTIES

• Acid pKa: 8.545177
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6770484
• LogD (pH = 7.4): 2.6472151
• Log P: 2.6774368
• Molar Refractivity: 77.753 cm^3
• Polarizability: 29.835138 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder