2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

• ChemBase ID: 51066
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C1C2C3C(C(C1C3)O)OC2=O
• Canonical SMILES: O=C1OC2C3C1CC(C2O)C3
• InChI: InChI=1S/C8H10O3/c9-6-3-1-4-5(2-3)8(10)11-7(4)6/h3-7,9H,1-2H2
• InChIKey: SCDJKGVPVLZLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-oxatricyclo[4.2.1.0^3,^7]nonan-5-one; 2-hydroxy-4-oxatricyclo[4.2.1.0^{3,7}]nonan-5-one
• IUPAC Traditional name: 2-hydroxy-4-oxatricyclo[4.2.1.0^3,^7]nonan-5-one; 2-hydroxy-4-oxatricyclo[4.2.1.0^{3,7}]nonan-5-one
• Synonyms: 6-Hydroxyhexahydro-2H-3,5-methanocyclopenta[b]furan-2-one; 2-Hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one

Database IDs

• CAS Number: 92343-46-9
• MDL Number: MFCD00988184
• PubChem SID: 162055829
• PubChem CID: 432639

CALCULATED PROPERTIES

• Acid pKa: 13.919658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08534342
• LogD (pH = 7.4): -0.085343555
• Log P: -0.08534342
• Molar Refractivity: 35.9247 cm^3
• Polarizability: 14.73824 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%