(1R,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol

• ChemBase ID: 305089
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: C1C(=C[C@H]2[C@@H](C1)[C@@H](CC[C@]2(C(C)C)O)C)C
• Canonical SMILES: CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@@]2(O)C(C)C
• InChI: InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1
• InChIKey: MUROKQYXIPVTGD-CBBWQLFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol
• IUPAC Traditional name: (1R,4R,4aS,8aR)-1-isopropyl-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
• Synonyms: 4-Cadinen-7-ol

Database IDs

• CAS Number: 217650-27-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6946266
• LogD (pH = 7.4): 3.6946273
• Log P: 3.6946275
• Molar Refractivity: 69.2765 cm^3
• Polarizability: 27.301434 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil