8-acetyl-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one

• ChemBase ID: 188608
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(c2c3c(c(cc(=O)o3)C)ccc2oc1C(=O)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1c(cc2)oc(c1C)C(=O)C
• InChI: InChI=1S/C15H12O4/c1-7-6-12(17)19-15-10(7)4-5-11-13(15)8(2)14(18-11)9(3)16/h4-6H,1-3H3
• InChIKey: CLXGIVMJARVUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one
• IUPAC Traditional name: 8-acetyl-4,9-dimethylfuro[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164244518
• PubChem CID: 685494

CALCULATED PROPERTIES

• Acid pKa: 14.618494
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2329476
• LogD (pH = 7.4): 2.2329476
• Log P: 2.2329476
• Molar Refractivity: 69.9932 cm^3
• Polarizability: 27.425995 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds