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

• ChemBase ID: 185174
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CC)OC(=O)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCC(=O)Oc1cc2oc(CC)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24O6/c1-4-14-11-16-20(13-19(14)30-22(25)6-3)29-17(5-2)23(24(16)26)15-7-8-18-21(12-15)28-10-9-27-18/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: OZVWQIMRHXBWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241084
• PubChem CID: 984046

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.841083
• LogD (pH = 7.4): 4.841083
• Log P: 4.841083
• Molar Refractivity: 112.4422 cm^3
• Polarizability: 43.14142 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds