6-ethyl-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 182653
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC(=O)C)c1cc2c(cc1C)OCCO2
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C23H22O6/c1-5-15-9-17-19(11-18(15)29-14(4)24)28-13(3)22(23(17)25)16-10-21-20(8-12(16)2)26-6-7-27-21/h8-11H,5-7H2,1-4H3
• InChIKey: GQVOGCHUYAZNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 6-ethyl-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164238563
• PubChem CID: 987228

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.131446
• LogD (pH = 7.4): 4.131446
• Log P: 4.131446
• Molar Refractivity: 108.3325 cm^3
• Polarizability: 41.22834 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds