1-(furan-2-yl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione

• ChemBase ID: 188220
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: C1(C(=O)C2(C(OC1=O)c1occc1)CCCCC2)(C)C
• Canonical SMILES: O=C1OC(c2ccco2)C2(C(=O)C1(C)C)CCCCC2
• InChI: InChI=1S/C16H20O4/c1-15(2)13(17)16(8-4-3-5-9-16)12(20-14(15)18)11-7-6-10-19-11/h6-7,10,12H,3-5,8-9H2,1-2H3
• InChIKey: PWQAMZJXFCYDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
• IUPAC Traditional name: 1-(furan-2-yl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione

Database IDs

• PubChem SID: 164244130
• PubChem CID: 573676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.995212
• LogD (pH = 7.4): 3.995212
• Log P: 3.995212
• Molar Refractivity: 72.2738 cm^3
• Polarizability: 28.69426 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomer
• Classification: Derivatives & analogs of Natural Compounds