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

• ChemBase ID: 181911
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)OCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCCCO2)CC
• InChI: InChI=1S/C23H22O7/c1-3-13-10-15-18(12-16(13)24)30-22(23(26)27-4-2)20(21(15)25)14-6-7-17-19(11-14)29-9-5-8-28-17/h6-7,10-12,24H,3-5,8-9H2,1-2H3
• InChIKey: ODBSJQGEJKLCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237821
• PubChem CID: 5449769

CALCULATED PROPERTIES

• Acid pKa: 6.689292
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9017205
• LogD (pH = 7.4): 3.1555266
• Log P: 3.9287472
• Molar Refractivity: 110.0091 cm^3
• Polarizability: 41.95258 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds