5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 157566
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC
• Canonical SMILES: COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
• InChIKey: VKOSQMWSWLZQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: cirsilineol
• Synonyms: 4′,5-Dihydroxy-3′,6,7-trimethoxyflavone; 6-Methoxyluteolin 3′,7-dimethyl ether; Anisomelin; Eupatrin; Fastigenin; Cirsilineol

Database IDs

• CAS Number: 41365-32-6
• MDL Number: MFCD01083015
• Beilstein Number: 1355108
• PubChem SID: 162251703
• PubChem CID: 162464

CALCULATED PROPERTIES

• Acid pKa: 8.866248
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5370553
• LogD (pH = 7.4): 2.522642
• Log P: 2.5372407
• Molar Refractivity: 90.3226 cm^3
• Polarizability: 34.09879 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC and enzymatic)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C18H16O7