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

• ChemBase ID: 183850
• Molecular Formular: C15H23BrO3
• Molecular Mass: 331.24532
• Monoisotopic Mass: 330.0830566
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)CBr)C)COC(=O)C
• Canonical SMILES: BrCC1OC[C@@]2([C@@H](C1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C15H23BrO3/c1-9-5-10(2)15(7-18-12(4)17)8-19-13(6-16)14(9)11(15)3/h5,10-11,13-14H,6-8H2,1-4H3/t10?,11-,13?,14?,15+/m1/s1
• InChIKey: GNKKJKBUVIYTBC-CUPFBINOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239760
• PubChem CID: 16395811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5892892
• LogD (pH = 7.4): 2.5892892
• Log P: 2.5892892
• Molar Refractivity: 78.7136 cm^3
• Polarizability: 30.82796 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds