(1R,6S)-3-[(2S)-oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 119295
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O1[C@H]2[C@@H]1CCC([C@@H]1OC1)C2
• Canonical SMILES: C1O[C@H]1C1CC[C@H]2[C@@H](C1)O2
• InChI: InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2/t5?,6-,7+,8+/m0/s1
• InChIKey: OECTYKWYRCHAKR-UNYLCCJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-3-[(2S)-oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: (1R,6S)-3-[(2S)-oxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
• Synonyms: (1R,6S)-3-((S)-oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

Database IDs

• PubChem SID: 162107482
• PubChem CID: 16394520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82715625
• LogD (pH = 7.4): 0.82715625
• Log P: 0.82715625
• Molar Refractivity: 35.9796 cm^3
• Polarizability: 14.678421 Å^3
• Polar Surface Area: 25.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true