[(1R,5S)-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase ID: 163300
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: C1([C@@H]2C(C=C([C@H]1C2)COC(=O)C(C)(C)C)O)(C)C
• Canonical SMILES: OC1C=C(COC(=O)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C15H24O3/c1-14(2,3)13(17)18-8-9-6-12(16)11-7-10(9)15(11,4)5/h6,10-12,16H,7-8H2,1-5H3/t10-,11+,12?/m0/s1
• InChIKey: GBMWZXYSDJCJFG-WIKAKEFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 374559-42-9
• PubChem SID: 162257435
• PubChem CID: 11288212

CALCULATED PROPERTIES

• Acid pKa: 14.540757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6086948
• LogD (pH = 7.4): 2.6086948
• Log P: 2.6086948
• Molar Refractivity: 70.7894 cm^3
• Polarizability: 28.042284 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; MEthanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B690800

Intermediate in the preparation of HU 210 (H673500).