[(1S,9R)-6,6,13-trimethyl-11-oxatricyclo[7.3.1.02,7]tridec-2-en-9-yl]methyl acetate

• ChemBase ID: 180757
• Molecular Formular: C18H28O3
• Molecular Mass: 292.41312
• Monoisotopic Mass: 292.20384476
• SMILES: C12=CCCC(C1C[C@]1(C([C@H]2COC1)C)COC(=O)C)(C)C
• Canonical SMILES: CC(=O)OC[C@]12COC[C@H](C2C)C2=CCCC(C2C1)(C)C
• InChI: InChI=1S/C18H28O3/c1-12-15-9-20-10-18(12,11-21-13(2)19)8-16-14(15)6-5-7-17(16,3)4/h6,12,15-16H,5,7-11H2,1-4H3/t12?,15?,16?,18-/m1/s1
• InChIKey: AOWHBUFUMSNEAB-WMDFKXDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9R)-6,6,13-trimethyl-11-oxatricyclo[7.3.1.0^2,^7]tridec-2-en-9-yl]methyl acetate
• IUPAC Traditional name: [(1S,9R)-6,6,13-trimethyl-11-oxatricyclo[7.3.1.0^2,^7]tridec-2-en-9-yl]methyl acetate

Database IDs

• PubChem SID: 164236667
• PubChem CID: 16395044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6920145
• LogD (pH = 7.4): 2.6920145
• Log P: 2.6920145
• Molar Refractivity: 83.1401 cm^3
• Polarizability: 32.909588 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds