methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylate

• ChemBase ID: 303996
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c1ccc2c(c1)c1c(c(c2O)C(=O)OC)cco1
• Canonical SMILES: COC(=O)c1c(O)c2ccccc2c2c1cco2
• InChI: InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3
• InChIKey: AFMYCYWCHKTNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylate
• IUPAC Traditional name: methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylate
• Synonyms: Furomollugin

Database IDs

• CAS Number: 61658-41-1

CALCULATED PROPERTIES

• Acid pKa: 9.132318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4716573
• LogD (pH = 7.4): 3.4638557
• Log P: 3.4717577
• Molar Refractivity: 65.3555 cm^3
• Polarizability: 27.26095 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.