3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 198852
• Molecular Formular: C25H16O8
• Molecular Mass: 444.38974
• Monoisotopic Mass: 444.08451747
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H16O8/c26-24-17-4-3-16(33-25(27)15-2-6-20-23(10-15)32-13-31-20)11-21(17)30-12-18(24)14-1-5-19-22(9-14)29-8-7-28-19/h1-6,9-12H,7-8,13H2
• InChIKey: XTXZQIKCPADGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164254762
• PubChem CID: 1523021

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.13537
• LogD (pH = 7.4): 4.13537
• Log P: 4.13537
• Molar Refractivity: 114.2674 cm^3
• Polarizability: 44.244343 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds