(1aR,7aS)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

• ChemBase ID: 80358
• Molecular Formular: C10H6O3
• Molecular Mass: 174.15284
• Monoisotopic Mass: 174.03169405
• SMILES: O1[C@@H]2[C@H]1C(=O)c1ccccc1C2=O
• Canonical SMILES: O=C1[C@@H]2O[C@@H]2C(=O)c2c1cccc2
• InChI: InChI=1S/C10H6O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-4,9-10H/t9-,10+
• InChIKey: TVVRFUOKLKGUKT-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1aR,7aS)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione
• IUPAC Traditional name: (1aR,7aS)-1aH,7aH-naphtho[2,3-b]oxirene-2,7-dione
• Synonyms: 1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

Database IDs

• MDL Number: MFCD01313729
• PubChem SID: 162067478
• PubChem CID: 2776037

CALCULATED PROPERTIES

• Acid pKa: 12.444421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8681359
• LogD (pH = 7.4): 0.86813205
• Log P: 0.868136
• Molar Refractivity: 44.2795 cm^3
• Polarizability: 17.060495 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant