ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 180624
• Molecular Formular: C13H20O5
• Molecular Mass: 256.2949
• Monoisotopic Mass: 256.13107374
• SMILES: C12(C(C(=O)OCC)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: CCOC(=O)C1CC(=O)OC21CCOC(C2)(C)C
• InChI: InChI=1S/C13H20O5/c1-4-16-11(15)9-7-10(14)18-13(9)5-6-17-12(2,3)8-13/h9H,4-8H2,1-3H3
• InChIKey: RGRGZCJAQQQFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate

Database IDs

• PubChem SID: 164236534
• PubChem CID: 3873014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6130118
• LogD (pH = 7.4): 0.6130118
• Log P: 0.6130118
• Molar Refractivity: 63.3338 cm^3
• Polarizability: 25.51964 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds