1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one

• ChemBase ID: 304796
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: [C@@H]12[C@H]([C@@H](CC[C@@]1(C)O)C(C)C)[C@H](CC2)C(=O)C
• Canonical SMILES: CC([C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O)C
• InChI: InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
• InChIKey: WLXJHVQYKOJBBN-NJVJYBDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-7-isopropyl-4-methyl-octahydroinden-1-yl]ethanone
• Synonyms: Oplopanone

Database IDs

• CAS Number: 1911-78-0

CALCULATED PROPERTIES

• Acid pKa: 19.431961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7650814
• LogD (pH = 7.4): 2.7650816
• Log P: 2.7650816
• Molar Refractivity: 69.2219 cm^3
• Polarizability: 27.590008 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder