5-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 187832
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1oc(C(=O)O)cc1)CCCC3
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H18O6/c1-11-16(24-10-12-6-8-17(25-12)19(21)22)9-7-14-13-4-2-3-5-15(13)20(23)26-18(11)14/h6-9H,2-5,10H2,1H3,(H,21,22)
• InChIKey: FEVMIGKSSIYWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

Database IDs

• PubChem SID: 164243742
• PubChem CID: 1321595

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.262609
• LogD (pH = 7.4): 0.16213833
• Log P: 3.6217701
• Molar Refractivity: 93.2291 cm^3
• Polarizability: 35.462658 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds