7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-ol

• ChemBase ID: 277480
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(C2C(C1O)CCO2)(C)C
• Canonical SMILES: OC1C2CCOC2C1(C)C
• InChI: InChI=1S/C8H14O2/c1-8(2)6(9)5-3-4-10-7(5)8/h5-7,9H,3-4H2,1-2H3
• InChIKey: HASPJWYKJWCIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-ol
• IUPAC Traditional name: 7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-ol
• Synonyms: 7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-ol

Database IDs

• MDL Number: MFCD19982375
• PubChem SID: 164333390
• PubChem CID: 53619939

CALCULATED PROPERTIES

• Acid pKa: 14.449404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47984192
• LogD (pH = 7.4): 0.4798419
• Log P: 0.47984192
• Molar Refractivity: 37.8511 cm^3
• Polarizability: 15.3269205 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.169

Product Information

• Purity: 95%