ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 227147
• Molecular Formular: C22H18O7
• Molecular Mass: 394.37412
• Monoisotopic Mass: 394.10525292
• SMILES: c12c(OC(C2c2cc3c(OCCO3)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc3c(c1)OCCO3)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H18O7/c1-2-25-22(24)20-17(12-7-8-15-16(11-12)27-10-9-26-15)18-19(29-20)13-5-3-4-6-14(13)28-21(18)23/h3-8,11,17,20H,2,9-10H2,1H3
• InChIKey: RRGZNDGCYYCIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164283057
• PubChem CID: 71754281

CALCULATED PROPERTIES

• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2692087
• LogD (pH = 7.4): 2.2692087
• Log P: 2.2692087
• Molar Refractivity: 101.6892 cm^3
• Polarizability: 39.57846 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds