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

• ChemBase ID: 184707
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)c2c(oc1CC)cc(OC(=O)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCO2)OC(=O)C
• InChI: InChI=1S/C21H18O6/c1-3-16-20(13-4-7-17-19(10-13)25-9-8-24-17)21(23)15-6-5-14(26-12(2)22)11-18(15)27-16/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: MACREQOMZKTDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240617
• PubChem CID: 984168

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1825569
• LogD (pH = 7.4): 3.1825569
• Log P: 3.1825569
• Molar Refractivity: 98.1731 cm^3
• Polarizability: 37.705986 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds