(1R,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

• ChemBase ID: 187001
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: O1C([C@@H]2C[C@H](C1CCC)C(=CC2)C)(C)C
• Canonical SMILES: CCCC1OC(C)(C)[C@@H]2C[C@H]1C(=CC2)C
• InChI: InChI=1S/C14H24O/c1-5-6-13-12-9-11(8-7-10(12)2)14(3,4)15-13/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13?/m1/s1
• InChIKey: JZTNBFUNPAXBTA-ZNRZSNADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
• IUPAC Traditional name: (1R,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

Database IDs

• PubChem SID: 164242911
• PubChem CID: 16396711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6479614
• LogD (pH = 7.4): 3.6479614
• Log P: 3.6479614
• Molar Refractivity: 64.8959 cm^3
• Polarizability: 25.530487 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 10:3
• Classification: Derivatives & analogs of Natural Compounds