3-[(1R,8S)-1-(furan-3-yl)-3-oxo-1H,3H,6H,7H,8H,9H-naphtho[1,2-c]furan-8-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 304018
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12ccc3c(c1C[C@H](CC2)C1=CCOC1=O)[C@@H](OC3=O)c1cocc1
• Canonical SMILES: O=C1OCC=C1[C@H]1CCc2c(C1)c1[C@@H](OC(=O)c1cc2)c1cocc1
• InChI: InChI=1S/C20H16O5/c21-19-14(6-8-24-19)12-2-1-11-3-4-15-17(16(11)9-12)18(25-20(15)22)13-5-7-23-10-13/h3-7,10,12,18H,1-2,8-9H2/t12-,18-/m0/s1
• InChIKey: GBTJKEKFEUNDHY-SGTLLEGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,8S)-1-(furan-3-yl)-3-oxo-1H,3H,6H,7H,8H,9H-naphtho[1,2-c]furan-8-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-[(1R,8S)-1-(furan-3-yl)-3-oxo-1H,6H,7H,8H,9H-naphtho[1,2-c]furan-8-yl]-5H-furan-2-one
• Synonyms: Tilifodiolide

Database IDs

• CAS Number: 126724-95-6

CALCULATED PROPERTIES

• Acid pKa: 14.4121065
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7710118
• LogD (pH = 7.4): 3.7710118
• Log P: 3.7710118
• Molar Refractivity: 90.0652 cm^3
• Polarizability: 34.139847 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.