4,10-dioxatricyclo[6.3.0.0^{2,6}]undecane-3,5,9,11-tetrone

• ChemBase ID: 111705
• Molecular Formular: C9H6O6
• Molecular Mass: 210.14034
• Monoisotopic Mass: 210.01643791
• SMILES: O=C1OC(=O)C2C1CC1C2C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)C2C1CC1C2C(=O)OC1=O
• InChI: InChI=1S/C9H6O6/c10-6-2-1-3-5(4(2)8(12)14-6)9(13)15-7(3)11/h2-5H,1H2
• InChIKey: NLWBEORDOPDUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-dioxatricyclo[6.3.0.0^{2,6}]undecane-3,5,9,11-tetrone
• IUPAC Traditional name: 4,10-dioxatricyclo[6.3.0.0^{2,6}]undecane-3,5,9,11-tetrone
• Synonyms: 1,2,3,4-CYCLOPENTANETETRACARBOXYLIC DIANHYDRIDE

Database IDs

• CAS Number: 6053-68-5
• PubChem SID: 162096654
• PubChem CID: 110757

CALCULATED PROPERTIES

• Acid pKa: 15.503867
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38450128
• LogD (pH = 7.4): -0.38450128
• Log P: -0.6178346
• Molar Refractivity: 41.5538 cm^3
• Polarizability: 17.1363 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220475

MP Biomedicals Rare Chemical collection