1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-9-yl]ethan-1-one

• ChemBase ID: 287339
• Molecular Formular: C17H26O
• Molecular Mass: 246.38774
• Monoisotopic Mass: 246.19836545
• SMILES: CC(=O)C1=C(C)[C@@H]2C(C)(C)[C@@H]3CC[C@@H](C)[C@@]3(C2)C1
• Canonical SMILES: CC(=O)C1=C(C)[C@H]2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C
• InChI: InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1
• InChIKey: YBUIAJZFOGJGLJ-SWRJLBSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-en-9-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-en-9-yl]ethanone
• Synonyms: 1-((3R,3aR,7R,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulen-5-yl)ethanone

Database IDs

• CAS Number: 32388-55-9
• MDL Number: MFCD03410252
• PubChem SID: 180672870
• PubChem CID: 16220111

CALCULATED PROPERTIES

• Acid pKa: 19.606876
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8658376
• LogD (pH = 7.4): 3.8658376
• Log P: 3.8658376
• Molar Refractivity: 75.2447 cm^3
• Polarizability: 29.704952 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%