2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

• ChemBase ID: 289798
• Molecular Formular: C11H6O2
• Molecular Mass: 170.16414
• Monoisotopic Mass: 170.03677943
• SMILES: O=C1c2cccc3c2c(O1)ccc3
• Canonical SMILES: O=C1Oc2c3c1cccc3ccc2
• InChI: InChI=1S/C11H6O2/c12-11-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H
• InChIKey: QGYVYNJHKNNLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-one
• IUPAC Traditional name: 2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-one
• Synonyms: 2H-Naphtho[1,8-bc]furan-2-one

Database IDs

• CAS Number: 5247-85-8
• PubChem SID: 180675329
• PubChem CID: 78907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4509122
• LogD (pH = 7.4): 2.4509122
• Log P: 2.4509122
• Molar Refractivity: 48.2531 cm^3
• Polarizability: 19.691862 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%