2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 192127
• Molecular Formular: C14H8O5
• Molecular Mass: 256.21032
• Monoisotopic Mass: 256.03717336
• SMILES: C(=O)(c1occc1)Oc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OC(=O)c1ccco1
• InChI: InChI=1S/C14H8O5/c15-13-6-4-9-3-5-10(8-12(9)19-13)18-14(16)11-2-1-7-17-11/h1-8H
• InChIKey: MCGYPIOCZXKALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164248037
• PubChem CID: 906089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5050416
• LogD (pH = 7.4): 2.5050416
• Log P: 2.5050416
• Molar Refractivity: 65.7424 cm^3
• Polarizability: 24.778383 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds