6'-methoxy-2',3'-dihydro-3H-spiro[2-benzofuran-1,1'-phenalene]-3-one

• ChemBase ID: 167721
• Molecular Formular: C21H16O3
• Molecular Mass: 316.34994
• Monoisotopic Mass: 316.10994437
• SMILES: c1ccc2c3c1C1(CCc3ccc2OC)OC(=O)c2c1cccc2
• Canonical SMILES: COc1ccc2c3c1cccc3C1(CC2)OC(=O)c2c1cccc2
• InChI: InChI=1S/C21H16O3/c1-23-18-10-9-13-11-12-21(17-8-4-6-15(18)19(13)17)16-7-3-2-5-14(16)20(22)24-21/h2-10H,11-12H2,1H3
• InChIKey: OPICFBPAUCLDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-methoxy-2',3'-dihydro-3H-spiro[2-benzofuran-1,1'-phenalene]-3-one
• IUPAC Traditional name: 6'-methoxy-2',3'-dihydrospiro[2-benzofuran-1,1'-phenalene]-3-one
• Synonyms: 2',3'-Dihydro-7-methoxy-spiro[isobenzofuran-1(3H),1'-[1H]phenalen]-3-one

Database IDs

• PubChem SID: 162261854
• PubChem CID: 71316201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.413502
• LogD (pH = 7.4): 4.413502
• Log P: 4.413502
• Molar Refractivity: 91.8353 cm^3
• Polarizability: 36.607357 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - D449590

Intermediate in the preparation of 3-Hydroxy Benzopyrene (H829400).