3-acetyl-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 192803
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: C12(C(=O)OC(C1)(C(=O)C)C)C(=O)OC(C2)(C)C
• Canonical SMILES: O=C1OC(CC21CC(OC2=O)(C)C)(C)C(=O)C
• InChI: InChI=1S/C12H16O5/c1-7(13)11(4)6-12(9(15)17-11)5-10(2,3)16-8(12)14/h5-6H2,1-4H3
• InChIKey: IKFFQIXHTZRUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: 3-acetyl-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164248713
• PubChem CID: 2900812

CALCULATED PROPERTIES

• Acid pKa: 17.923674
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2620883
• LogD (pH = 7.4): 1.2620883
• Log P: 1.2620883
• Molar Refractivity: 57.2896 cm^3
• Polarizability: 23.08941 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds