8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one

• ChemBase ID: 126023
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: O=c1c(coc2c3C=CC(Oc3ccc12)(C)C)c1cc(OC)c(OC)cc1OC
• Canonical SMILES: COc1cc(OC)c(cc1c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C)OC
• InChI: InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3
• InChIKey: OBIUGMGQVQMVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one
• IUPAC Traditional name: barbigerone
• Synonyms: Barubigeron; 2′,4′,5′-trimethoxy-6″,6″-dimethylpyrano(2″,3″:7,8)isoflavone; Barbigerone

Database IDs

• CAS Number: 75425-27-3
• PubChem SID: 162220366
• PubChem CID: 156793
• Chemspider ID: 138031
• Wikipedia Title: Barbigerone

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.765178
• LogD (pH = 7.4): 3.765178
• Log P: 3.765178
• Molar Refractivity: 109.5232 cm^3
• Polarizability: 41.816597 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true