3,10,13-trioxatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-5-one

• ChemBase ID: 236534
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12c(C(=O)CO2)ccc2c1OCCO2
• Canonical SMILES: O=C1COc2c1ccc1c2OCCO1
• InChI: InChI=1S/C10H8O4/c11-7-5-14-9-6(7)1-2-8-10(9)13-4-3-12-8/h1-2H,3-5H2
• InChIKey: RRRNXNFVKFDSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10,13-trioxatricyclo[7.4.0.0^2,^6]trideca-1(9),2(6),7-trien-5-one
• IUPAC Traditional name: 3,10,13-trioxatricyclo[7.4.0.0^2,^6]trideca-1(9),2(6),7-trien-5-one
• Synonyms: 3,10,13-trioxatricyclo[7.4.0.0^{2,6}]trideca-1,6,8-trien-5-one

Database IDs

• MDL Number: MFCD22196602
• PubChem SID: 164292444
• PubChem CID: 71755730

CALCULATED PROPERTIES

• Acid pKa: 8.15131
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5867167
• LogD (pH = 7.4): 0.5169044
• Log P: 0.5876836
• Molar Refractivity: 47.3223 cm^3
• Polarizability: 18.383127 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%