(1R,4R,6R,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one

• ChemBase ID: 305195
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C1(C[C@H]2[C@H]1CC[C@@]1([C@@H](CCC2=O)O1)C)(C)C
• Canonical SMILES: O=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C
• InChI: InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+,14+/m0/s1
• InChIKey: UETZJEZFLKASPR-UZWIWUQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,6R,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^4,^6]dodecan-9-one
• IUPAC Traditional name: (1R,4R,6R,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^4,^6]dodecan-9-one
• Synonyms: Kobusone

Database IDs

• CAS Number: 24173-71-5

CALCULATED PROPERTIES

• Acid pKa: 18.498056
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.755904
• LogD (pH = 7.4): 2.755904
• Log P: 2.755904
• Molar Refractivity: 62.5541 cm^3
• Polarizability: 25.091702 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 90.0