methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 184470
• Molecular Formular: C24H24O7
• Molecular Mass: 424.44316
• Monoisotopic Mass: 424.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H24O7/c1-4-5-15-10-17-20(12-19(15)30-13-22(25)27-3)31-14(2)23(24(17)26)16-6-7-18-21(11-16)29-9-8-28-18/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: YMFXLZBHNJFRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164240380
• PubChem CID: 1535656

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9215384
• LogD (pH = 7.4): 3.9215384
• Log P: 3.9215384
• Molar Refractivity: 114.0768 cm^3
• Polarizability: 43.858932 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds