(2S)-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 304468
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: c1(cc(c2c(c1OC)O[C@@H](CC2=O)c1c(cccc1)OC)OC)O
• Canonical SMILES: COc1ccccc1[C@@H]1CC(=O)c2c(O1)c(OC)c(cc2OC)O
• InChI: InChI=1S/C18H18O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-15(22-2)9-12(20)17(23-3)18(16)24-14/h4-7,9,14,20H,8H2,1-3H3/t14-/m0/s1
• InChIKey: FEIYIVGWSITXPN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-Hydroxy-2',5,8-trimethoxyflavanone

Database IDs

• CAS Number: 100079-34-3

CALCULATED PROPERTIES

• Acid pKa: 8.375572
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3186514
• LogD (pH = 7.4): 2.275923
• Log P: 2.3192248
• Molar Refractivity: 86.7176 cm^3
• Polarizability: 33.64095 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder