ethyl (2R,3R)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

• ChemBase ID: 119187
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: [C@@]12([C@@H](O1)C(=O)OCC)CC(OCC2)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1O[C@]21CCOC(C2)(C)C
• InChI: InChI=1S/C11H18O4/c1-4-13-9(12)8-11(15-8)5-6-14-10(2,3)7-11/h8H,4-7H2,1-3H3/t8-,11+/m0/s1
• InChIKey: LQGNSLGZDPLOBR-GZMMTYOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3R)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
• IUPAC Traditional name: ethyl (2R,3R)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
• Synonyms: (2R,3R)-ethyl 5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

Database IDs

• PubChem SID: 162107950
• PubChem CID: 6957601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7277726
• LogD (pH = 7.4): 0.7277726
• Log P: 0.7277726
• Molar Refractivity: 53.8132 cm^3
• Polarizability: 21.73487 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true