3,4-diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate

• ChemBase ID: 219586
• Molecular Formular: C16H24O7
• Molecular Mass: 328.35756
• Monoisotopic Mass: 328.15220311
• SMILES: C12(C(C(C(=O)O1)C(=O)OCC)C(=O)OCC)CC(OCC2)(C)C
• Canonical SMILES: CCOC(=O)C1C(=O)OC2(C1C(=O)OCC)CCOC(C2)(C)C
• InChI: InChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3
• InChIKey: WJYLFABUDRLBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate

Database IDs

• PubChem SID: 164275496
• PubChem CID: 2836319

CALCULATED PROPERTIES

• Acid pKa: 12.567175
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3170593
• LogD (pH = 7.4): 1.3170564
• Log P: 0.8503927
• Molar Refractivity: 79.1432 cm^3
• Polarizability: 31.875057 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds