spiro[1,3-dioxolane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-11'-one

• ChemBase ID: 261670
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C12(C3C4C(=O)C5C1C1C5C4CC31)OCCO2
• Canonical SMILES: O=C1C2C3C4C1C1C5(C2C(C3)C41)OCCO5
• InChI: InChI=1S/C13H14O3/c14-12-8-4-3-5-7-6(4)9(12)11(7)13(10(5)8)15-1-2-16-13/h4-11H,1-3H2
• InChIKey: CBWMOBFPWMOJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[1,3-dioxolane-2,8'-pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane]-11'-one
• IUPAC Traditional name: spiro[1,3-dioxolane-2,8'-pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane]-11'-one
• Synonyms: spiro[1,3-dioxolane-2,8'-pentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane]-11'-one

Database IDs

• MDL Number: MFCD00180935
• PubChem SID: 164317580
• PubChem CID: 301176

CALCULATED PROPERTIES

• Acid pKa: 17.722996
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57320327
• LogD (pH = 7.4): 0.57320327
• Log P: 0.57320327
• Molar Refractivity: 54.3028 cm^3
• Polarizability: 21.807652 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): -0.237

Product Information

• Purity: 95%