(1R,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene

• ChemBase ID: 305565
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C1C(=CCC(C=CC[C@@]2([C@@H](C1)O2)C)(C)C)C
• Canonical SMILES: CC1=CCC(C)(C)C=CC[C@@]2([C@@H](CC1)O2)C
• InChI: InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15+/m0/s1
• InChIKey: QTGAEXCCAPTGLB-RWRNEBBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
• IUPAC Traditional name: (1R,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
• Synonyms: 6,7-Epoxyhumula-2,9-diene; Humulene epoxide II

Database IDs

• CAS Number: 19888-34-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9774976
• LogD (pH = 7.4): 3.9774976
• Log P: 3.9774976
• Molar Refractivity: 70.309 cm^3
• Polarizability: 27.141901 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 97.0