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

• ChemBase ID: 185513
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: O1C([C@@H]2C[C@H](C1C)C(=CC2)C)(C)C
• Canonical SMILES: CC1OC(C)(C)[C@@H]2C[C@H]1C(=CC2)C
• InChI: InChI=1S/C12H20O/c1-8-5-6-10-7-11(8)9(2)13-12(10,3)4/h5,9-11H,6-7H2,1-4H3/t9?,10-,11-/m1/s1
• InChIKey: CBQGOGNKLHCXDV-FHZGLPGMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241423
• PubChem CID: 16396320

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6808703
• LogD (pH = 7.4): 2.6808703
• Log P: 2.6808703
• Molar Refractivity: 55.7709 cm^3
• Polarizability: 21.838799 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds