3-(2H-1,3-benzodioxol-5-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate

• ChemBase ID: 181820
• Molecular Formular: C23H22O6
• Molecular Mass: 394.41718
• Monoisotopic Mass: 394.14163842
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CC)OC(=O)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCC(=O)Oc1cc2oc(CC)c(c(=O)c2cc1CC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22O6/c1-4-13-9-15-19(11-18(13)29-21(24)6-3)28-16(5-2)22(23(15)25)14-7-8-17-20(10-14)27-12-26-17/h7-11H,4-6,12H2,1-3H3
• InChIKey: KHSOHCLKFNQNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2,6-diethyl-4-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164237730
• PubChem CID: 984037

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.951184
• LogD (pH = 7.4): 4.951184
• Log P: 4.951184
• Molar Refractivity: 107.2517 cm^3
• Polarizability: 41.301212 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds