3-(acetyloxy)-6-oxo-6H-benzo[c]chromen-1-yl acetate

• ChemBase ID: 182721
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: c12c3c(c(=O)oc1cc(cc2OC(=O)C)OC(=O)C)cccc3
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c1ccccc1c(=O)o2
• InChI: InChI=1S/C17H12O6/c1-9(18)21-11-7-14(22-10(2)19)16-12-5-3-4-6-13(12)17(20)23-15(16)8-11/h3-8H,1-2H3
• InChIKey: HYWLETNAKIDVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-6-oxo-6H-benzo[c]chromen-1-yl acetate
• IUPAC Traditional name: 3-(acetyloxy)-6-oxobenzo[c]chromen-1-yl acetate

Database IDs

• PubChem SID: 164238631
• PubChem CID: 782947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1398494
• LogD (pH = 7.4): 2.1398494
• Log P: 2.1398494
• Molar Refractivity: 79.2039 cm^3
• Polarizability: 31.977987 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds