8-(acetyloxy)-2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl acetate

• ChemBase ID: 202540
• Molecular Formular: C26H16O8
• Molecular Mass: 456.40044
• Monoisotopic Mass: 456.08451747
• SMILES: c1(c2c(=O)oc3c(c2)c2c(cc3)cccc2)c2c(c(c(OC(=O)C)cc2)OC(=O)C)oc(=O)c1
• Canonical SMILES: CC(=O)Oc1c(ccc2c1oc(=O)cc2c1cc2c(oc1=O)ccc1c2cccc1)OC(=O)C
• InChI: InChI=1S/C26H16O8/c1-13(27)31-22-10-8-17-18(12-23(29)34-24(17)25(22)32-14(2)28)20-11-19-16-6-4-3-5-15(16)7-9-21(19)33-26(20)30/h3-12H,1-2H3
• InChIKey: QIMNASQYWLXINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(acetyloxy)-2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl acetate
• IUPAC Traditional name: 8-(acetyloxy)-2-oxo-4-{3-oxobenzo[f]chromen-2-yl}chromen-7-yl acetate

Database IDs

• PubChem SID: 164258450
• PubChem CID: 1764182

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1128
• LogD (pH = 7.4): 3.1128
• Log P: 3.1128
• Molar Refractivity: 119.4471 cm^3
• Polarizability: 47.030354 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds