1,3,3a,4,7,7a-hexahydro(4,4,5,6,7,7-2H6)-2-benzofuran-1,3-dione

• ChemBase ID: 178397
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C1C=CCC2C1C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)C2C1CC=CC2
• InChI: InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2
• InChIKey: KMOUUZVZFBCRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3a,4,7,7a-hexahydro(4,4,5,6,7,7-^2H₆)-2-benzofuran-1,3-dione
• IUPAC Traditional name: 3a,7a-dihydro(4,4,5,6,7,7-^2H₆)-2-benzofuran-1,3-dione
• Synonyms: 3a,4,7,7a-Tetrahydro-4,7-d2-1,3-isobenzofurandione-4,5,6,7-d4; 1,2,3,6-Tetrahydrophthalic Anhydride-3,3,4,5,6,6-d6

Database IDs

• CAS Number: 89614-23-3
• PubChem SID: 164234307
• PubChem CID: 45040503

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

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Powder