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

• ChemBase ID: 181543
• Molecular Formular: C18H22O3
• Molecular Mass: 286.36548
• Monoisotopic Mass: 286.15689456
• SMILES: [C@H]12C(OC[C@@](C2)(CC=C1C)COC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2)C(=CC1)C)c1ccccc1
• InChI: InChI=1S/C18H22O3/c1-13-8-9-18(11-20-14(2)19)10-16(13)17(21-12-18)15-6-4-3-5-7-15/h3-8,16-17H,9-12H2,1-2H3/t16-,17?,18-/m1/s1
• InChIKey: OORPXUWOQSNTSJ-GVYDCBATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237453
• PubChem CID: 45490398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8897388
• LogD (pH = 7.4): 2.8897388
• Log P: 2.8897388
• Molar Refractivity: 81.9022 cm^3
• Polarizability: 32.17922 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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