[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase ID: 163301
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: C1([C@@H]2CC=C([C@H]1C2)COC(=O)C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)OCC1=CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C15H24O2/c1-14(2,3)13(16)17-9-10-6-7-11-8-12(10)15(11,4)5/h6,11-12H,7-9H2,1-5H3/t11-,12-/m0/s1
• InChIKey: YWSLSUSMWVPGSE-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: [(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propanoic Acid (1R)- (6,6-Dimethyl-4-oxobicyclo[3.1.1]hept-2-en-2-yl)methyl Ester; O-tert-Butyl-carbonyl-4-oxo Myrtenol; 2,2-Dimethyl-propanoic Acid [(1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl Ester; Myrtenol Pivalate

Database IDs

• CAS Number: 76163-95-6; 76163-96-7
• PubChem SID: 162257436
• PubChem CID: 29944854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.761552
• LogD (pH = 7.4): 3.761552
• Log P: 3.761552
• Molar Refractivity: 69.3509 cm^3
• Polarizability: 27.423426 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexanes; Methanol
• Apperance: Pale Yellow OIl; White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M885060

Intermediate in the preparation of HU 210 (H673500).

Toronto Research Chemicals - B690815

Intermediate in the preparation of HU 210 (H673500).