6-(furan-2-yl)-3,3,5,5-tetramethyloxane-2,4-dione

• ChemBase ID: 196850
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(C(=O)C(C(OC1=O)c1occc1)(C)C)(C)C
• Canonical SMILES: O=C1OC(c2ccco2)C(C(=O)C1(C)C)(C)C
• InChI: InChI=1S/C13H16O4/c1-12(2)9(8-6-5-7-16-8)17-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3
• InChIKey: IOPPSZMTZCSCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-3,3,5,5-tetramethyloxane-2,4-dione
• IUPAC Traditional name: 6-(furan-2-yl)-3,3,5,5-tetramethyloxane-2,4-dione

Database IDs

• PubChem SID: 164252760
• PubChem CID: 2946652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.125232
• LogD (pH = 7.4): 3.125232
• Log P: 3.125232
• Molar Refractivity: 60.273 cm^3
• Polarizability: 23.912958 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds