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

• ChemBase ID: 304267
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC)OC
• InChI: InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,15H,10H2,1-3H3/t15-/m0/s1
• InChIKey: MQFSCAHSIUPLSB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 4',5,7-Trimethoxyflavanone; Naringenin trimethyl ether

Database IDs

• CAS Number: 38302-15-7

CALCULATED PROPERTIES

• Acid pKa: 14.264042
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6227903
• LogD (pH = 7.4): 2.62279
• Log P: 2.6227903
• Molar Refractivity: 84.7367 cm^3
• Polarizability: 33.007202 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder