ethyl 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 227057
• Molecular Formular: C21H16O7
• Molecular Mass: 380.34754
• Monoisotopic Mass: 380.08960285
• SMILES: c12c(OC(C2c2cc3c(OCO3)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc3c(c1)OCO3)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H16O7/c1-2-24-21(23)19-16(11-7-8-14-15(9-11)26-10-25-14)17-18(28-19)12-5-3-4-6-13(12)27-20(17)22/h3-9,16,19H,2,10H2,1H3
• InChIKey: UXXXQWHAZXLVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282967
• PubChem CID: 71754195

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3793097
• LogD (pH = 7.4): 2.3793097
• Log P: 2.3793097
• Molar Refractivity: 96.4987 cm^3
• Polarizability: 37.743694 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds