5,11,12-tris(acetyloxy)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate

• ChemBase ID: 15951
• Molecular Formular: C20H16O9
• Molecular Mass: 400.33564
• Monoisotopic Mass: 400.07943209
• SMILES: c1(c(cc2c(c1)oc1c2cc(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc2c(cc1OC(=O)C)oc1c2cc(OC(=O)C)c(c1)OC(=O)C
• InChI: InChI=1S/C20H16O9/c1-9(21)25-17-5-13-14-6-18(26-10(2)22)20(28-12(4)24)8-16(14)29-15(13)7-19(17)27-11(3)23/h5-8H,1-4H3
• InChIKey: NFADNKIYRPQYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,11,12-tris(acetyloxy)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
• IUPAC Traditional name: 5,11,12-tris(acetyloxy)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
• Synonyms: 2,3,7,8-Tetraacetoxydibenzofuran

Database IDs

• CAS Number: 145386-12-5
• MDL Number: MFCD06656519
• PubChem SID: 160979258
• PubChem CID: 345837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.580291
• LogD (pH = 7.4): 1.580291
• Log P: 1.580291
• Molar Refractivity: 95.7564 cm^3
• Polarizability: 39.980587 Å^3
• Polar Surface Area: 118.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%