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

• ChemBase ID: 182221
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: [C@@H]12C(OC[C@H](C2)CC=C1C)C(C)C
• Canonical SMILES: CC(C1OC[C@@H]2C[C@H]1C(=CC2)C)C
• InChI: InChI=1S/C12H20O/c1-8(2)12-11-6-10(7-13-12)5-4-9(11)3/h4,8,10-12H,5-7H2,1-3H3/t10-,11-,12?/m1/s1
• InChIKey: ZHCWTUUWRMGFHD-XFKKCKKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238131
• PubChem CID: 16395391

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.871214
• LogD (pH = 7.4): 2.871214
• Log P: 2.871214
• Molar Refractivity: 55.7095 cm^3
• Polarizability: 21.838799 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds