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

• ChemBase ID: 183592
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: [C@@H]12C(OC[C@](C2)(CC=C1C)COC(=O)C)C(C)C
• Canonical SMILES: CC(=O)OC[C@]12COC([C@@H](C2)C(=CC1)C)C(C)C
• InChI: InChI=1S/C15H24O3/c1-10(2)14-13-7-15(9-18-14,6-5-11(13)3)8-17-12(4)16/h5,10,13-14H,6-9H2,1-4H3/t13-,14?,15-/m0/s1
• InChIKey: XBGGGYYPMOJXQG-LWEDLAQUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239502
• PubChem CID: 16395743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.409569
• LogD (pH = 7.4): 2.409569
• Log P: 2.409569
• Molar Refractivity: 71.0338 cm^3
• Polarizability: 28.114456 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