ethyl (1S,5R,6S)-5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

• ChemBase ID: 293827
• Molecular Formular: C14H22O4
• Molecular Mass: 254.32208
• Monoisotopic Mass: 254.15180918
• SMILES: O=C(C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1)OCC
• Canonical SMILES: CCOC(=O)C1=C[C@H]([C@@H]2[C@H](C1)O2)OC(CC)CC
• InChI: InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1
• InChIKey: XZXCGRFGEVXWIT-FRRDWIJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,5R,6S)-5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
• IUPAC Traditional name: ethyl (1S,5R,6S)-5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
• Synonyms: Ethyl (1S,5R,6S)-5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate

Database IDs

• CAS Number: 204254-96-6
• PubChem SID: 180679358
• PubChem CID: 10131259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7192192
• LogD (pH = 7.4): 2.7192192
• Log P: 2.7192192
• Molar Refractivity: 67.9345 cm^3
• Polarizability: 26.98499 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%