4,10,13-trioxatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase ID: 236535
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12c(cc3c(c1)OCCO3)OCC2=O
• Canonical SMILES: O=C1COc2c1cc1OCCOc1c2
• InChI: InChI=1S/C10H8O4/c11-7-5-14-8-4-10-9(3-6(7)8)12-1-2-13-10/h3-4H,1-2,5H2
• InChIKey: REBFJBQECGTBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10,13-trioxatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC Traditional name: 4,10,13-trioxatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• Synonyms: 4,10,13-trioxatricyclo[7.4.0.0^{3,7}]trideca-1,3(7),8-trien-6-one

Database IDs

• MDL Number: MFCD22196603
• PubChem SID: 164292445
• PubChem CID: 71755731

CALCULATED PROPERTIES

• Acid pKa: 8.194338
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5868078
• LogD (pH = 7.4): 0.5231078
• Log P: 0.5876836
• Molar Refractivity: 47.3223 cm^3
• Polarizability: 18.380869 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%