4,5,11,12-tetramethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase ID: 15950
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(c(cc2c(c1)oc1c2cc(c(c1)OC)OC)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)oc1c2cc(OC)c(c1)OC
• InChI: InChI=1S/C16H16O5/c1-17-13-5-9-10-6-14(18-2)16(20-4)8-12(10)21-11(9)7-15(13)19-3/h5-8H,1-4H3
• InChIKey: IGGYWIWIIDEXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,11,12-tetramethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC Traditional name: 4,5,11,12-tetramethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• Synonyms: 2,3,7,8-Tetramethoxydibenzofuran

Database IDs

• CAS Number: 109881-52-9
• MDL Number: MFCD06656518
• PubChem SID: 160979257
• PubChem CID: 12675147

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.520562
• LogD (pH = 7.4): 2.520562
• Log P: 2.520562
• Molar Refractivity: 77.0796 cm^3
• Polarizability: 32.290836 Å^3
• Polar Surface Area: 50.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%