5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 199859
• Molecular Formular: C20H34O3
• Molecular Mass: 322.48216
• Monoisotopic Mass: 322.25079495
• SMILES: C1(C2C(C(C(C2)C1)(C)C)C)(C#CC(OOC(CC)(C)C)(C)C)O
• Canonical SMILES: CCC(OOC(C#CC1(O)CC2CC1C(C2(C)C)C)(C)C)(C)C
• InChI: InChI=1S/C20H34O3/c1-9-17(3,4)22-23-18(5,6)10-11-20(21)13-15-12-16(20)14(2)19(15,7)8/h14-16,21H,9,12-13H2,1-8H3
• InChIKey: QSEHPXZLHGUBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: 5,5,6-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-ol

Database IDs

• PubChem SID: 164255769
• PubChem CID: 3312085

CALCULATED PROPERTIES

• Acid pKa: 12.95447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.706917
• LogD (pH = 7.4): 4.7069154
• Log P: 4.706917
• Molar Refractivity: 93.4292 cm^3
• Polarizability: 37.012608 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds