tetracyclo[8.2.0.02,5.06,9]dodeca-1,5,9-triene-3,4,7,8,11,12-hexone

• ChemBase ID: 127692
• Molecular Formular: C12O6
• Molecular Mass: 240.1248
• Monoisotopic Mass: 239.96948772
• SMILES: O=c1c(=O)c2c3c(=O)c(=O)c3c3c(=O)c(=O)c3c12
• Canonical SMILES: O=c1c(=O)c2c1c1c(=O)c(=O)c1c1c2c(=O)c1=O
• InChI: InChI=1S/C12O6/c13-7-1-2(8(7)14)4-6(12(18)11(4)17)5-3(1)9(15)10(5)16
• InChIKey: QRXXJVVGRWBSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[8.2.0.0^2,^5.0^6,^9]dodeca-1,5,9-triene-3,4,7,8,11,12-hexone
• IUPAC Systematic name: Tetracyclo[8.2.0.0^2,5.0^6,9]dodeca-1,5,9-triene-3,4,7,8,11,12-hexone
• IUPAC Traditional name: hexaoxotricyclobutabenzene
• Synonyms: Hexaoxotricyclobutabenzene

Database IDs

• CAS Number: 144191-88-8
• PubChem SID: 162222010
• PubChem CID: 60210025
• Wikipedia Title: Hexaoxotricyclobutabenzene

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.1320495
• LogD (pH = 7.4): -0.1320495
• Log P: -0.1320495
• Molar Refractivity: 55.9284 cm^3
• Polarizability: 19.773033 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true