3,4,6-tris(acetyloxy)-5-oxo-5H-benzo[7]annulen-2-yl acetate

• ChemBase ID: 183243
• Molecular Formular: C19H16O9
• Molecular Mass: 388.32494
• Monoisotopic Mass: 388.07943209
• SMILES: c12c(c(c(cc2cccc(c1=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc2cccc(c(=O)c2c(c1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H16O9/c1-9(20)25-14-7-5-6-13-8-15(26-10(2)21)18(27-11(3)22)19(28-12(4)23)16(13)17(14)24/h5-8H,1-4H3
• InChIKey: WOUHRAQHKSJPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-tris(acetyloxy)-5-oxo-5H-benzo[7]annulen-2-yl acetate
• IUPAC Traditional name: 3,4,6-tris(acetyloxy)-5-oxobenzo[7]annulen-2-yl acetate

Database IDs

• PubChem SID: 164239153
• PubChem CID: 1207945

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.93008006
• LogD (pH = 7.4): 0.93008006
• Log P: 0.93008006
• Molar Refractivity: 95.6537 cm^3
• Polarizability: 36.36344 Å^3
• Polar Surface Area: 122.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds