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

• ChemBase ID: 180786
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H20O6/c1-4-14-9-16-19(11-18(14)28-13(3)23)27-12(2)21(22(16)24)15-5-6-17-20(10-15)26-8-7-25-17/h5-6,9-11H,4,7-8H2,1-3H3
• InChIKey: GWNJPWOECRAHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236696
• PubChem CID: 984176

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6180246
• LogD (pH = 7.4): 3.6180246
• Log P: 3.6180246
• Molar Refractivity: 103.2913 cm^3
• Polarizability: 39.466915 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds