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

• ChemBase ID: 183467
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: [C@H]12C(=CC[C@](C1)(COC2C)COC(=O)C)C
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2)C(=CC1)C)C
• InChI: InChI=1S/C13H20O3/c1-9-4-5-13(8-16-11(3)14)6-12(9)10(2)15-7-13/h4,10,12H,5-8H2,1-3H3/t10?,12-,13+/m1/s1
• InChIKey: UQRLRNHDOCTSLK-SOYIIFOFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239377
• PubChem CID: 16395714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5220737
• LogD (pH = 7.4): 1.5220737
• Log P: 1.5220737
• Molar Refractivity: 62.0382 cm^3
• Polarizability: 24.435738 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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