[(9R)-6,8,9-trimethyl-4-(propan-2-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 188095
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)C(C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC(C([C@@H]2C)C(=CC1C)C)C(C)C
• InChI: InChI=1S/C17H28O3/c1-10(2)16-15-11(3)7-12(4)17(9-20-16,13(15)5)8-19-14(6)18/h7,10,12-13,15-16H,8-9H2,1-6H3/t12?,13-,15?,16?,17?/m1/s1
• InChIKey: SQWFDRMYRHIVHH-BOSJHMNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(9R)-6,8,9-trimethyl-4-(propan-2-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(9R)-4-isopropyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164244005
• PubChem CID: 16396968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.983607
• LogD (pH = 7.4): 2.983607
• Log P: 2.983607
• Molar Refractivity: 80.131 cm^3
• Polarizability: 31.796368 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 95%:5%
• Classification: Rare Derivatives of Natural Compounds