(13R)-13-(furan-3-yl)-11-methyl-4,14-dioxatetracyclo[8.7.0.02,6.012,16]heptadeca-1(10),2(6),8,11,16-pentaene-5,15-dione

• ChemBase ID: 304029
• Molecular Formular: C20H14O5
• Molecular Mass: 334.32216
• Monoisotopic Mass: 334.08412355
• SMILES: c12c(cc3c(c1C)[C@@H](OC3=O)c1cocc1)C1=C(CC=C2)C(=O)OC1
• Canonical SMILES: O=C1OCC2=C1CC=Cc1c2cc2C(=O)O[C@H](c2c1C)c1cocc1
• InChI: InChI=1S/C20H14O5/c1-10-12-3-2-4-13-16(9-24-19(13)21)14(12)7-15-17(10)18(25-20(15)22)11-5-6-23-8-11/h2-3,5-8,18H,4,9H2,1H3/t18-/m0/s1
• InChIKey: HIBSGIRHUQGFAD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13R)-13-(furan-3-yl)-11-methyl-4,14-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^6]heptadeca-1(10),2(6),8,11,16-pentaene-5,15-dione
• IUPAC Traditional name: (13R)-13-(furan-3-yl)-11-methyl-4,14-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^6]heptadeca-1(10),2(6),8,11,16-pentaene-5,15-dione
• Synonyms: Isopuberulin; Isosalvipuberulin

Database IDs

• CAS Number: 115321-32-9

CALCULATED PROPERTIES

• Acid pKa: 14.232642
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6557186
• LogD (pH = 7.4): 3.6557186
• Log P: 3.6557186
• Molar Refractivity: 91.3554 cm^3
• Polarizability: 34.107582 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder