[(1S,5R)-4,6,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 185340
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: [C@]12(C([C@H](C(=CC2)C)C(OC1)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2C)C(=CC1)C)C
• InChI: InChI=1S/C14H22O3/c1-9-5-6-14(8-17-12(4)15)7-16-11(3)13(9)10(14)2/h5,10-11,13H,6-8H2,1-4H3/t10?,11?,13-,14-/m0/s1
• InChIKey: KSCMOJQRHWGLDT-OQSWDALSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5R)-4,6,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(1S,5R)-4,6,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164241250
• PubChem CID: 16396261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8090929
• LogD (pH = 7.4): 1.8090929
• Log P: 1.8090929
• Molar Refractivity: 66.5868 cm^3
• Polarizability: 26.274624 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 6:1,Diastereomers
• Classification: Derivatives & analogs of Natural Compounds