ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 182650
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)OCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H18O7/c1-3-11-7-13-16(9-14(11)22)28-20(21(24)25-4-2)18(19(13)23)12-5-6-15-17(8-12)27-10-26-15/h5-9,22H,3-4,10H2,1-2H3
• InChIKey: FKZXHUBKDKUAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164238560
• PubChem CID: 5572190

CALCULATED PROPERTIES

• Acid pKa: 6.689272
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9518604
• LogD (pH = 7.4): 3.2056518
• Log P: 3.9788885
• Molar Refractivity: 99.9532 cm^3
• Polarizability: 38.283173 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds