3-(1,3-dioxolan-2-yl)-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 121631
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: O1C2C1CCC(C2)C1OCCO1
• Canonical SMILES: C1COC(O1)C1CCC2C(C1)O2
• InChI: InChI=1S/C9H14O3/c1-2-7-8(12-7)5-6(1)9-10-3-4-11-9/h6-9H,1-5H2
• InChIKey: SOTITVLSZNPNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215984
• PubChem CID: 4886349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93194103
• LogD (pH = 7.4): 0.93194103
• Log P: 0.93194103
• Molar Refractivity: 42.1457 cm^3
• Polarizability: 17.238598 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true