4,6,10-trioxatricyclo[7.4.0.03,7]trideca-1(9),2,7-trien-13-one

• ChemBase ID: 265349
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12c(cc3c(c1)OCO3)OCCC2=O
• Canonical SMILES: O=C1CCOc2c1cc1OCOc1c2
• InChI: InChI=1S/C10H8O4/c11-7-1-2-12-8-4-10-9(3-6(7)8)13-5-14-10/h3-4H,1-2,5H2
• InChIKey: MPRCZKCGOXIDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,10-trioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,7-trien-13-one
• IUPAC Traditional name: 4,6,10-trioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,7-trien-13-one
• Synonyms: 4,6,10-trioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,7-trien-13-one

Database IDs

• MDL Number: MFCD11207553
• PubChem SID: 164321259
• PubChem CID: 43154993

CALCULATED PROPERTIES

• Acid pKa: 14.402317
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9347973
• LogD (pH = 7.4): 0.9347972
• Log P: 0.9347973
• Molar Refractivity: 46.8312 cm^3
• Polarizability: 18.380129 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%