5-methyl-4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 187730
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCc1cc(oc1C)C(=O)O)C
• Canonical SMILES: Cc1cc(OCc2cc(oc2C)C(=O)O)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H20O6/c1-11-7-16(25-10-13-9-18(20(22)23)26-12(13)2)19-14-5-3-4-6-15(14)21(24)27-17(19)8-11/h7-9H,3-6,10H2,1-2H3,(H,22,23)
• InChIKey: VBNNMGWQAMSGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)methyl]furan-2-carboxylic acid

Database IDs

• PubChem SID: 164243640
• PubChem CID: 1312855

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.581405
• LogD (pH = 7.4): 0.4482199
• Log P: 3.9013302
• Molar Refractivity: 98.5013 cm^3
• Polarizability: 37.221024 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