ethyl 12-hydroxy-3-oxo-8-oxatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate

• ChemBase ID: 185551
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c12C(=O)C(C(=O)OCC)CCc1oc1c2cc(cc1)O
• Canonical SMILES: CCOC(=O)C1CCc2c(C1=O)c1cc(O)ccc1o2
• InChI: InChI=1S/C15H14O5/c1-2-19-15(18)9-4-6-12-13(14(9)17)10-7-8(16)3-5-11(10)20-12/h3,5,7,9,16H,2,4,6H2,1H3
• InChIKey: APPHNMWVOOQXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 12-hydroxy-3-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate
• IUPAC Traditional name: ethyl 12-hydroxy-3-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate

Database IDs

• PubChem SID: 164241461
• PubChem CID: 3700095

CALCULATED PROPERTIES

• Acid pKa: 8.861192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1379695
• LogD (pH = 7.4): 2.1234283
• Log P: 2.1381574
• Molar Refractivity: 70.9896 cm^3
• Polarizability: 28.307936 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds