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

• ChemBase ID: 187767
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(oc1C)C(=O)O)cc3)CCCC2
• Canonical SMILES: Cc1oc(cc1COc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)O
• InChI: InChI=1S/C20H18O6/c1-11-12(8-18(25-11)19(21)22)10-24-13-6-7-15-14-4-2-3-5-16(14)20(23)26-17(15)9-13/h6-9H,2-5,10H2,1H3,(H,21,22)
• InChIKey: MYLCYXOJPQFBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243677
• PubChem CID: 1320241

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0679836
• LogD (pH = 7.4): -0.0652015
• Log P: 3.387909
• Molar Refractivity: 93.4601 cm^3
• Polarizability: 35.461044 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds