rel-(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 797192
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C1(=O)OC(=O)[C@@H]2CC=CC[C@H]12
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1CC=CC2
• InChI: InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+
• InChIKey: KMOUUZVZFBCRAM-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: rel-(3aR,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: rel-(3aR,7aS)-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione

Database IDs

• CAS Number: 935-79-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8851514
• LogD (pH = 7.4): 0.8851514
• Log P: 0.8851514
• Molar Refractivity: 37.997 cm^3
• Polarizability: 14.658144 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%