methyl 3-methyl-5-[({6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 188132
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: c1(c(cc(o1)COc1cc2oc(=O)c3c(c2cc1)cccc3)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(cc1C)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H16O6/c1-12-9-14(26-19(12)21(23)24-2)11-25-13-7-8-16-15-5-3-4-6-17(15)20(22)27-18(16)10-13/h3-10H,11H2,1-2H3
• InChIKey: IDPUXFUNTSZXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-5-[({6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 3-methyl-5-[({6-oxobenzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164244042
• PubChem CID: 1774164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9892755
• LogD (pH = 7.4): 3.9892755
• Log P: 3.9892755
• Molar Refractivity: 97.3498 cm^3
• Polarizability: 38.272865 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds