3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 184832
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c1(c(=O)c2c(oc1)c(c(OC(=O)C)cc2)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H16O6/c1-11-16(26-12(2)21)6-4-14-19(22)15(10-25-20(11)14)13-3-5-17-18(9-13)24-8-7-23-17/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: WEHUBDCTXDIFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164240742
• PubChem CID: 984160

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9713833
• LogD (pH = 7.4): 2.9713833
• Log P: 2.9713833
• Molar Refractivity: 92.8712 cm^3
• Polarizability: 35.798397 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds