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

• ChemBase ID: 157565
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(cc(cc2O1)OC)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC
• InChI: InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1
• InChIKey: CKEXCBVNKRHAMX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: (-)-5-Hydroxy-4′,7-dimethoxyflavanone; (S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one; Sakuranetin 4′-methyl ether; Naringenin 4′,7-dimethyl ether; 5-Hydroxy-4',7-dimethoxyflavanone; 4',7-Di-O-methylnaringenin

Database IDs

• CAS Number: 29424-96-2
• MDL Number: MFCD18783098
• PubChem SID: 162251702
• PubChem CID: 14057196

CALCULATED PROPERTIES

• Acid pKa: 8.690532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1266184
• LogD (pH = 7.4): 3.1053796
• Log P: 3.1268961
• Molar Refractivity: 80.2544 cm^3
• Polarizability: 31.099985 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C17H16O5