5-methyl-4-[({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 187681
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCc1cc(oc1C)C(=O)O)C
• Canonical SMILES: Cc1cc(OCc2cc(oc2C)C(=O)O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H18O6/c1-10-6-15(24-9-12-8-17(19(21)22)25-11(12)2)18-13-4-3-5-14(13)20(23)26-16(18)7-10/h6-8H,3-5,9H2,1-2H3,(H,21,22)
• InChIKey: LRZNWIGPBKQJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)methyl]furan-2-carboxylic acid

Database IDs

• PubChem SID: 164243591
• PubChem CID: 1765329

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1368364
• LogD (pH = 7.4): 0.0036512194
• Log P: 3.4567616
• Molar Refractivity: 93.9003 cm^3
• Polarizability: 35.389038 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds