(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol

• ChemBase ID: 305224
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: C1C[C@@]([C@H]2[C@](C1)(CC[C@H](C2)C(C)(C)O)C)(C)O
• Canonical SMILES: CC([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(O)C
• InChI: InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1
• InChIKey: LKKDASYGWYYFIK-QHSBEEBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol
• IUPAC Traditional name: (1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-ol
• Synonyms: Proximadiol; Cryptomeridiol

Database IDs

• CAS Number: 4666-84-6

CALCULATED PROPERTIES

• Acid pKa: 19.247839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.564166
• LogD (pH = 7.4): 2.5641665
• Log P: 2.5641665
• Molar Refractivity: 70.2661 cm^3
• Polarizability: 28.137695 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder