13-oxo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl acetate

• ChemBase ID: 192685
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: c12c(oc3c1cc(OC(=O)C)cc3)CCCC2=O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c1C(=O)CCCc1o2
• InChI: InChI=1S/C14H12O4/c1-8(15)17-9-5-6-12-10(7-9)14-11(16)3-2-4-13(14)18-12/h5-7H,2-4H2,1H3
• InChIKey: RUFWBYHPYKXLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yl acetate
• IUPAC Traditional name: 13-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yl acetate

Database IDs

• PubChem SID: 164248595
• PubChem CID: 608763

CALCULATED PROPERTIES

• Acid pKa: 15.3652725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8116027
• LogD (pH = 7.4): 1.8116027
• Log P: 1.8116027
• Molar Refractivity: 64.3317 cm^3
• Polarizability: 25.827229 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds